3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase ID: 764390
• Molecular Formular: C15H20N4OS2
• Molecular Mass: 336.4755
• Monoisotopic Mass: 336.10785328
• SMILES: n1c(scc1CCNC(=O)Nc1c(SCCC)cccc1)N
• Canonical SMILES: CCCSc1ccccc1NC(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C15H20N4OS2/c1-2-9-21-13-6-4-3-5-12(13)19-15(20)17-8-7-11-10-22-14(16)18-11/h3-6,10H,2,7-9H2,1H3,(H2,16,18)(H2,17,19,20)
• InChIKey: FUKWQZCZVWLUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-[2-(propylsulfanyl)phenyl]urea
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-N'-[2-(propylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.582486
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0028849
• LogD (pH = 7.4): 3.061129
• Log P: 3.061931
• Molar Refractivity: 94.747 cm^3
• Polarizability: 35.26818 Å^3
• Polar Surface Area: 80.04 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: 2.79
• LOG S: -4.04
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7