ChemSpider 2D Image | propylthiouracil | C7H10N2OS

propylthiouracil

  • Molecular FormulaC7H10N2OS
  • Average mass170.232 Da
  • Monoisotopic mass170.051376 Da
  • ChemSpider ID571424

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

200-103-2 [EINECS]
2-mercapto-6-propylpyrimidin-4-ol
4(1H)-Pyrimidinone, 2,3-dihydro-6-propyl-2-thioxo- [ACD/Index Name]
4184
51-52-5 [RN]
6-n-propyl-2-thiouracil
6-Propil-tiouracile [Italian]
6-propyl-2-sulfanylpyrimidin-4-ol
6-Propyl-2-thiouracil
6-Propyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46698_RIEDEL [DBID]
AI3-25477 [DBID]
AI3-26610 [DBID]
AIDS081839 [DBID]
AIDS-081839 [DBID]
C07569 [DBID]
CCRIS 4693 [DBID]
CCRIS 544 [DBID]
CHEBI:8502 [DBID]
D00562 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-37530]
      white powder Oxford University Chemical Safety Data (No longer updated) More details
      WHITE POWDER NIH Clinical Collection [SMR000058275]
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,strong acids, strong bases. Light sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1980 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-37530]
      20/21/36/37/39 Novochemy [NC-37530]
      GHS07; GHS08 Biosynth W-105881
      GHS07; GHS09 Novochemy [NC-37530]
      H03BA02 Wikidata Q377342
      H302; H351 Biosynth W-105881
      H332; H403 Novochemy [NC-37530]
      Harmful/Carcinogenic SynQuest 8H61-1-Y1
      Harmful/Irritant SynQuest 66172, 8H61-1-Y1
      P281 Biosynth W-105881
      P309+P311; P211; P242 Novochemy [NC-37530]
      R52/53 Novochemy [NC-37530]
      Safety glasses. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-105881
      Warning Novochemy [NC-37530]
    • Target Organs:

      Thyroid Hormone Synthesis inhibitor TargetMol T1309
    • Chemical Class:

      A pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group. ChEBI CHEBI:8502
    • Compound Source:

      synthetic Microsource [01500515]
    • Bio Activity:

      Endocrinology/ Hormones TargetMol T1309
      Others MedChem Express HY-B0346
      Propylthiouracil(6-Propyl-2-thiouracil) is a thyroperoxidase and 5'-deiodinase inhibitor. MedChem Express http://www.medchemexpress.com/Liranaftate.html, HY-B0346
      Propylthiouracil(6-Propyl-2-thiouracil) is a thyroperoxidase and 5'-deiodinase inhibitor. ;Target: Thyroperoxidase (TPO)Propylthiouracil (PTU) is a thiouracil-derived drug used to treat hyperthyroidism (including Graves' disease) by decreasing the amount of thyroid hormone produced by the thyroid gland [1]. The antithyroid drug 6-propylthiouracil (PTU) was shown to have an unexpectedly prolonged inhibitory effect on iodination in the thyroid glands of rats. Eighteen hours after injection of a relatively small dose, iodination in the thyroid remained inhibited by more than 90% [2]. PTU inhibits the enzyme thyroperoxidase, which normally acts in thyroid hormone synthesis by oxidizing the anion iodide (I-) to iodine (I0), facilitating iodine's addition to tyrosine residues on the hormone precursor thyroglobulin. This is one of the essential steps in the formation of thyroxine (T4). PTU does not inhibit the action of the sodium-dependent iodide transporter located on follicular cells' MedChem Express HY-B0346
      Thyroid peripheral conversion TargetMol T1309
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.596
Molar Refractivity: 46.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 42.39
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.28
Polar Surface Area: 73 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 137.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-008  (Modified Grain method)
    MP  (exp database):  219 deg C
    Subcooled liquid VP: 8.15E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9014
       log Kow used: 0.98 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1200 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1399.9 mg/L
    Wat Sol (Exper. database match) =  1200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0868
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7146  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0130  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5644
   Biowin6 (MITI Non-Linear Model):   0.5720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4008
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00109 Pa (8.15E-006 mm Hg)
  Log Koa (Koawin est  ): 8.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00276 
       Octanol/air (Koa) model:  5.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0907 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.00401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2139 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.08
      Log Koc:  1.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.701E+005  hours   (2.792E+004 days)
    Half-Life from Model Lake :  7.31E+006  hours   (3.046E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0202          2.57         1000       
   Water     41.7            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 982 hr




                    

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