N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(methylsulfanyl)acetamide

• ChemBase ID: 416658
• Molecular Formular: C11H18N2OS2
• Molecular Mass: 258.40342
• Monoisotopic Mass: 258.08605521
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CSC)C)C
• Canonical SMILES: CSCC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C11H18N2OS2/c1-7(13(4)10(14)6-15-5)11-8(2)16-9(3)12-11/h7H,6H2,1-5H3
• InChIKey: PUBUTVOATQZKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8297812
• LogD (pH = 7.4): 1.8330245
• Log P: 1.833066
• Molar Refractivity: 70.0292 cm^3
• Polarizability: 26.959959 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.45
• LOG S: -2.32
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4