2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(propylsulfanyl)ethyl]acetamide

• ChemBase ID: 399761
• Molecular Formular: C12H20N2OS2
• Molecular Mass: 272.43
• Monoisotopic Mass: 272.10170527
• SMILES: c1(sc(nc1C)C)CC(=O)NCCSCCC
• Canonical SMILES: CCCSCCNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C12H20N2OS2/c1-4-6-16-7-5-13-12(15)8-11-9(2)14-10(3)17-11/h4-8H2,1-3H3,(H,13,15)
• InChIKey: YJTLTKKRTCDFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(propylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(propylsulfanyl)ethyl]acetamide
• Synonyms: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-(propylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6394358
• LogD (pH = 7.4): 1.6412925
• Log P: 1.6413162
• Molar Refractivity: 74.5569 cm^3
• Polarizability: 28.792717 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.59
• LOG S: -2.54
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7