1-[4-(ethylsulfanyl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea

• ChemBase ID: 530415
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1c([nH]cc1)CCCNC(=O)Nc1ccc(SCC)cc1
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)NCCCc1ncc[nH]1
• InChI: InChI=1S/C15H20N4OS/c1-2-21-13-7-5-12(6-8-13)19-15(20)18-9-3-4-14-16-10-11-17-14/h5-8,10-11H,2-4,9H2,1H3,(H,16,17)(H2,18,19,20)
• InChIKey: ARVWJOLDRUFZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethylsulfanyl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea
• IUPAC Traditional name: 1-[4-(ethylsulfanyl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea
• Synonyms: N-[4-(ethylthio)phenyl]-N'-[3-(1H-imidazol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8879
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.3852566
• LogD (pH = 7.4): 2.1338952
• Log P: 2.1871774
• Molar Refractivity: 88.3999 cm^3
• Polarizability: 33.158466 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.96
• LOG S: -3.09
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7