3-cyclopropanecarbonyl-4,5-dimethylthiophen-2-amine

• ChemBase ID: 272469
• Molecular Formular: C10H13NOS
• Molecular Mass: 195.28132
• Monoisotopic Mass: 195.07178504
• SMILES: c1(c(sc(c1C)C)N)C(=O)C1CC1
• Canonical SMILES: O=C(c1c(N)sc(c1C)C)C1CC1
• InChI: InChI=1S/C10H13NOS/c1-5-6(2)13-10(11)8(5)9(12)7-3-4-7/h7H,3-4,11H2,1-2H3
• InChIKey: QGPDXKGRFGMESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropanecarbonyl-4,5-dimethylthiophen-2-amine
• IUPAC Traditional name: 3-cyclopropanecarbonyl-4,5-dimethylthiophen-2-amine
• Synonyms: 3-cyclopropanecarbonyl-4,5-dimethylthiophen-2-amine

Database IDs

• MDL Number: MFCD18380696
• PubChem SID: 164328379
• PubChem CID: 50987616

CALCULATED PROPERTIES

• Acid pKa: 17.523096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2374837
• LogD (pH = 7.4): 3.2374837
• Log P: 3.2374837
• Molar Refractivity: 54.9236 cm^3
• Polarizability: 20.346199 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%