3-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-methylbenzamide

• ChemBase ID: 865258
• Molecular Formular: C13H19N3O2S
• Molecular Mass: 281.37386
• Monoisotopic Mass: 281.11979786
• SMILES: c1(c(C(=O)N)cccc1NC(=O)NCCSCC)C
• Canonical SMILES: CCSCCNC(=O)Nc1cccc(c1C)C(=O)N
• InChI: InChI=1S/C13H19N3O2S/c1-3-19-8-7-15-13(18)16-11-6-4-5-10(9(11)2)12(14)17/h4-6H,3,7-8H2,1-2H3,(H2,14,17)(H2,15,16,18)
• InChIKey: KUALKEJTGDXNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-methylbenzamide
• IUPAC Traditional name: 3-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-methylbenzamide
• Synonyms: 3-[({[2-(ethylthio)ethyl]amino}carbonyl)amino]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405542
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.5105469
• LogD (pH = 7.4): 1.5105472
• Log P: 1.5105475
• Molar Refractivity: 80.5377 cm^3
• Polarizability: 29.541481 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.84
• LOG S: -2.82
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6