ChemSpider 2D Image | Methyl 4-{[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3(2H)-yl]methyl}-1,4-diazepane-1-carboxylate | C12H21N5O2S2

Methyl 4-{[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3(2H)-yl]methyl}-1,4-diazepane-1-carboxylate

  • Molecular FormulaC12H21N5O2S2
  • Average mass331.457 Da
  • Monoisotopic mass331.113678 Da
  • ChemSpider ID30366038

More details:

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

1H-1,4-Diazepine-1-carboxylic acid, 4-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3(2H)-yl]methyl]hexahydro-, methyl ester [ACD/Index Name]
4-{[5-(Diméthylamino)-2-thioxo-1,3,4-thiadiazol-3(2H)-yl]méthyl}-1,4-diazépane-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-{[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3(2H)-yl]methyl}-1,4-diazepane-1-carboxylate [ACD/IUPAC Name]
Methyl-4-{[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3(2H)-yl]methyl}-1,4-diazepan-1-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 421.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 208.9±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 38.12
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 39.14
Polar Surface Area: 109 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 241.1±7.0 cm3

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