ChemSpider 2D Image | Ethyl 4-[({4-[2-({[4-(ethoxycarbonyl)phenyl]carbamothioyl}amino)ethyl]-1-piperazinyl}carbonothioyl)amino]benzoate | C26H33N5O4S2

Ethyl 4-[({4-[2-({[4-(ethoxycarbonyl)phenyl]carbamothioyl}amino)ethyl]-1-piperazinyl}carbonothioyl)amino]benzoate

  • Molecular FormulaC26H33N5O4S2
  • Average mass543.701 Da
  • Monoisotopic mass543.197388 Da
  • ChemSpider ID2832513

More details:

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

4-[({4-[2-({[4-(Éthoxycarbonyl)phényl]carbamothioyl}amino)éthyl]-1-pipérazinyl}carbonothioyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[4-[2-[[[[4-(ethoxycarbonyl)phenyl]amino]thioxomethyl]amino]ethyl]-1-piperazinyl]thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[({4-[2-({[4-(ethoxycarbonyl)phenyl]carbamothioyl}amino)ethyl]-1-piperazinyl}carbonothioyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[({4-[2-({[4-(ethoxycarbonyl)phenyl]carbamothioyl}amino)ethyl]-1-piperazinyl}carbonothioyl)amino]benzoat [German] [ACD/IUPAC Name]
ETHYL 4-({[2-(4-{[4-(ETHOXYCARBONYL)PHENYL]CARBAMOTHIOYL}PIPERAZIN-1-YL)ETHYL]CARBAMOTHIOYL}AMINO)BENZOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 664.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 355.9±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 153.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 234.00
ACD/KOC (pH 5.5): 1621.17
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 291.83
ACD/KOC (pH 7.4): 2021.85
Polar Surface Area: 159 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 415.6±3.0 cm3

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