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

• ChemBase ID: 585069
• Molecular Formular: C15H19N3OS2
• Molecular Mass: 321.46086
• Monoisotopic Mass: 321.09695424
• SMILES: n1c(scc1CCNC(=O)Nc1ccc(cc1)C)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C15H19N3OS2/c1-11-3-5-12(6-4-11)18-15(19)16-8-7-13-9-21-14(17-13)10-20-2/h3-6,9H,7-8,10H2,1-2H3,(H2,16,18,19)
• InChIKey: RILXTXPPANIDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.972479
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0527985
• LogD (pH = 7.4): 3.0528967
• Log P: 3.052898
• Molar Refractivity: 90.4547 cm^3
• Polarizability: 34.067356 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.29
• LOG S: -4.35
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6