ChemSpider 2D Image | 4-[7-(4-Chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-N-cyclopropyl-1-piperazinecarbothioamide | C22H26ClN7O2S

4-[7-(4-Chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-N-cyclopropyl-1-piperazinecarbothioamide

  • Molecular FormulaC22H26ClN7O2S
  • Average mass488.005 Da
  • Monoisotopic mass487.155731 Da
  • ChemSpider ID68758182

More details:

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

1-Piperazinecarbothioamide, 4-[7-[(4-chlorophenyl)methyl]-2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl]-N-cyclopropyl- [ACD/Index Name]
4-[7-(4-Chlorbenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-N-cyclopropyl-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-[7-(4-Chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-N-cyclopropyl-1-piperazinecarbothioamide [ACD/IUPAC Name]
4-[7-(4-Chlorobenzyl)-1,3-diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl]-N-cyclopropyl-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 687.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 369.6±34.3 °C
Index of Refraction: 1.756
Molar Refractivity: 130.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.52
ACD/KOC (pH 5.5): 656.29
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.52
ACD/KOC (pH 7.4): 656.31
Polar Surface Area: 109 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 318.0±7.0 cm3

Click to predict properties on the Chemicalize site


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