ChemSpider 2D Image | (3R,7S)-3,5-Dimethyl-N-[(4-methylphenyl)carbamothioyl]-1-adamantanecarboximidic acid | C21H28N2OS

(3R,7S)-3,5-Dimethyl-N-[(4-methylphenyl)carbamothioyl]-1-adamantanecarboximidic acid

  • Molecular FormulaC21H28N2OS
  • Average mass356.525 Da
  • Monoisotopic mass356.192230 Da
  • ChemSpider ID57264514
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3R,7S)-3,5-Dimethyl-N-[(4-methylphenyl)carbamothioyl]-1-adamantancarboximidsäure [German] [ACD/IUPAC Name]
(3R,7S)-3,5-Dimethyl-N-[(4-methylphenyl)carbamothioyl]-1-adamantanecarboximidic acid [ACD/IUPAC Name]
Acide (3R,7S)-3,5-diméthyl-N-[(4-méthylphényl)carbamothioyl]-1-adamantanecarboximidique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboximidic acid, 3,5-dimethyl-N-[[(4-methylphenyl)amino]thioxomethyl]-, (3R,7S)- [ACD/Index Name]
(3R,5S)-3,5-dimethyl-N-[(4-methylphenyl)carbamothioyl]adamantane-1-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 478.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 243.3±26.8 °C
Index of Refraction: 1.653
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 2897.45
ACD/KOC (pH 5.5): 9145.17
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 96.40
ACD/KOC (pH 7.4): 304.25
Polar Surface Area: 77 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 285.4±7.0 cm3

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