ChemSpider 2D Image | 2-Thiouracil | C4H4N2OS

2-Thiouracil

  • Molecular FormulaC4H4N2OS
  • Average mass128.152 Da
  • Monoisotopic mass128.004440 Da
  • ChemSpider ID1066108

More details:



Featured data source



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

2-Thiouracil
141-90-2 [RN]
205-508-8 [EINECS]
2-Sulfanylpyrimidin-4(3H)-one
2-sulfanylpyrimidin-4-ol
2-Thioxo-2,3-dihydro-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-Thioxo-2,3-dihydro-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-Thioxo-2,3-dihydro-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-Thioxo-2,3-dihydropyrimidin-4(1H)-one
4(1H)-Pyrimidinone, 2,3-dihydro-2-thioxo- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46952_RIEDEL [DBID]
AI3-25474 [DBID]
AIDS022721 [DBID]
AIDS-022721 [DBID]
CCRIS 4693 [DBID]
CCRIS 587 [DBID]
DivK1c_000104 [DBID]
DivK1c_006842 [DBID]
HSDB 2954 [DBID]
KBio1_000104 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Novochemy [NC-30280]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30280]
      36/37 Alfa Aesar A18119
      36/37/38 Novochemy [NC-30280]
      40 Alfa Aesar A18119
      Carcinogenic/Keep Cold SynQuest 8H61-1-Y4
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18119
      Danger Biosynth T-3800
      GHS07; GHS08 Biosynth T-3800
      GHS07; GHS09 Novochemy [NC-30280]
      H302; H312; H332; H351 Biosynth T-3800
      H332; H403 Novochemy [NC-30280]
      H351 Alfa Aesar A18119
      Harmful SynQuest 69760, 8H61-1-Y4
      IRRITANT Matrix Scientific 074859
      P261; P280; P302+P352; P304+P340; P308+P313 Biosynth T-3800
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar A18119
      P332+P313; P305+P351+P338 Novochemy [NC-30280]
      R52/53 Novochemy [NC-30280]
      TBC SynQuest 8H67-1-0J
      Warning Alfa Aesar A18119
      Warning Novochemy [NC-30280]
    • Target Organs:

      Thyroid Hormone Synthesis inhibitor TargetMol T1310
    • Chemical Class:

      A nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. ChEBI CHEBI:348530
    • Drug Status:

      BP-1948 Microsource [01503973]
    • Compound Source:

      synthetic Microsource [01503973]
    • Bio Activity:

      2-Thiouracil is a thiolated uracil derivative that is a known antihyperthyroid agent. MedChem Express http://www.medchemexpress.com/Creatinine.html, HY-B0503
      2-Thiouracil is a thiolated uracil derivative that is a known antihyperthyroid agent. ;Target: 2-Thiouracil is an established antithyroid drug and an extensively investigated agent for the early detection and targeting of metastatic melanotic melanoma. In addition, 2-Thiouracil is also a selective inhibitor of neuronal nitric oxide synthase antagonising tetrahydrobiopterin-dependent enzyme activation and dimerization. Thiouracil refers both to a specific molecule consisting of a sulfated uracil, and a family of molecules based upon that structure. Thiouracil inhibits thyroid activity by blocking the enzyme thyroid peroxidase [1-3]. MedChem Express HY-B0503
      Endocrinology/ Hormones TargetMol T1310
      Others MedChem Express HY-B0503
      Thyroid peripheral conversion TargetMol T1310
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 33.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.50
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.95
Polar Surface Area: 73 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 87.5±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-006  (Modified Grain method)
    Subcooled liquid VP: 5.33E-005 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):  1.362e+004
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.593E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -7.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1068
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8076  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0737  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5965
   Biowin6 (MITI Non-Linear Model):   0.6581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4467
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00711 Pa (5.33E-005 mm Hg)
  Log Koa (Koawin est  ): 7.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000422 
       Octanol/air (Koa) model:  4.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.00033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.2680 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.705 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.999
      Log Koc:  0.602 

 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: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.613E+006  hours   (6.719E+004 days)
    Half-Life from Model Lake : 1.759E+007  hours   (7.33E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00963         3.34         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 572 hr




                    

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