3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-[4-(methylsulfanyl)phenyl]urea

• ChemBase ID: 342032
• Molecular Formular: C16H21N3OS2
• Molecular Mass: 335.48744
• Monoisotopic Mass: 335.11260431
• SMILES: n1c(c(sc1CCCNC(=O)Nc1ccc(SC)cc1)C)C
• Canonical SMILES: CSc1ccc(cc1)NC(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H21N3OS2/c1-11-12(2)22-15(18-11)5-4-10-17-16(20)19-13-6-8-14(21-3)9-7-13/h6-9H,4-5,10H2,1-3H3,(H2,17,19,20)
• InChIKey: ZTBSVUKJKAPVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-[4-(methylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-[4-(methylsulfanyl)phenyl]urea
• Synonyms: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-N'-[4-(methylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.635996
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4874039
• LogD (pH = 7.4): 3.4886253
• Log P: 3.488641
• Molar Refractivity: 95.5035 cm^3
• Polarizability: 35.800175 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: 3.82
• LOG S: -4.91
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6