3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)urea

• ChemBase ID: 773238
• Molecular Formular: C16H19N5OS2
• Molecular Mass: 361.48496
• Monoisotopic Mass: 361.10310225
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCc1nc(sc1)CSC)CC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Nc1ccc2c(c1)[nH]c(n2)CC
• InChI: InChI=1S/C16H19N5OS2/c1-3-14-20-12-5-4-10(6-13(12)21-14)19-16(22)17-7-11-8-24-15(18-11)9-23-2/h4-6,8H,3,7,9H2,1-2H3,(H,20,21)(H2,17,19,22)
• InChIKey: FDKRMXSNMBCTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)urea
• IUPAC Traditional name: 3-(2-ethyl-3H-1,3-benzodiazol-5-yl)-1-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)urea
• Synonyms: N-(2-ethyl-1H-benzimidazol-6-yl)-N'-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.266952
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6920304
• LogD (pH = 7.4): 2.3854396
• Log P: 2.4123225
• Molar Refractivity: 98.6922 cm^3
• Polarizability: 38.375336 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.3
• LOG S: -3.79
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6