N-(2-methylpropyl)-3-(methylsulfanyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 400044
• Molecular Formular: C13H21NOS2
• Molecular Mass: 271.44194
• Monoisotopic Mass: 271.1064563
• SMILES: N(C(=O)CCSC)(Cc1cscc1)CC(C)C
• Canonical SMILES: CSCCC(=O)N(Cc1cscc1)CC(C)C
• InChI: InChI=1S/C13H21NOS2/c1-11(2)8-14(13(15)5-6-16-3)9-12-4-7-17-10-12/h4,7,10-11H,5-6,8-9H2,1-3H3
• InChIKey: CUASYXYGHGFYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-3-(methylsulfanyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: N-(2-methylpropyl)-3-(methylsulfanyl)-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: N-isobutyl-3-(methylthio)-N-(3-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.224425
• LogD (pH = 7.4): 3.2244253
• Log P: 3.2244253
• Molar Refractivity: 76.8031 cm^3
• Polarizability: 29.815557 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.2
• LOG S: -3.91
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7