4,5-dimethyl-N-(prop-2-en-1-yl)-N-(propan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 653033
• Molecular Formular: C13H19NOS
• Molecular Mass: 237.36106
• Monoisotopic Mass: 237.11873523
• SMILES: c1(C(=O)N(C(C)C)CC=C)sc(c(c1)C)C
• Canonical SMILES: C=CCN(C(=O)c1sc(c(c1)C)C)C(C)C
• InChI: InChI=1S/C13H19NOS/c1-6-7-14(9(2)3)13(15)12-8-10(4)11(5)16-12/h6,8-9H,1,7H2,2-5H3
• InChIKey: XZIRAMIIOMGTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-N-(prop-2-en-1-yl)-N-(propan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-isopropyl-4,5-dimethyl-N-(prop-2-en-1-yl)thiophene-2-carboxamide
• Synonyms: N-allyl-N-isopropyl-4,5-dimethylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8480346
• LogD (pH = 7.4): 3.8480346
• Log P: 3.8480346
• Molar Refractivity: 70.2473 cm^3
• Polarizability: 26.152252 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.38
• LOG S: -3.82
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4