3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[4-(ethylsulfanyl)phenyl]urea

• ChemBase ID: 711206
• Molecular Formular: C15H20N4OS2
• Molecular Mass: 336.4755
• Monoisotopic Mass: 336.10785328
• SMILES: n1c(scc1CCCNC(=O)Nc1ccc(SCC)cc1)N
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C15H20N4OS2/c1-2-21-13-7-5-11(6-8-13)19-15(20)17-9-3-4-12-10-22-14(16)18-12/h5-8,10H,2-4,9H2,1H3,(H2,16,18)(H2,17,19,20)
• InChIKey: FXCGRTHPAKIHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.81
• LOG S: -4.05
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 3
• LogD (pH = 5.5): 2.7657912
• LogD (pH = 7.4): 2.8272233
• Log P: 2.8280697
• Molar Refractivity: 94.978 cm^3
• Polarizability: 35.26345 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.623852
• H Acceptors: 3