3-[(5-methyl-1H-imidazol-4-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea

• ChemBase ID: 635655
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c1(nc[nH]c1C)CNC(=O)Nc1ccc(SCCC)cc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)NCc1nc[nH]c1C
• InChI: InChI=1S/C15H20N4OS/c1-3-8-21-13-6-4-12(5-7-13)19-15(20)16-9-14-11(2)17-10-18-14/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)(H2,16,19,20)
• InChIKey: NMHMCILCXNKONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-methyl-1H-imidazol-4-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-[(5-methyl-1H-imidazol-4-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea
• Synonyms: N-[(5-methyl-1H-imidazol-4-yl)methyl]-N'-[4-(propylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.128194
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.5061374
• LogD (pH = 7.4): 2.3015027
• Log P: 2.3918924
• Molar Refractivity: 88.77 cm^3
• Polarizability: 33.07929 Å^3
• Polar Surface Area: 69.81 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: 2.42
• LOG S: -3.49
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6