2-amino-4-cyclohexylthiophene-3-carboxamide

• ChemBase ID: 269904
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: c1(c(csc1N)C1CCCCC1)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)scc1C1CCCCC1
• InChI: InChI=1S/C11H16N2OS/c12-10(14)9-8(6-15-11(9)13)7-4-2-1-3-5-7/h6-7H,1-5,13H2,(H2,12,14)
• InChIKey: QPTKUNNXALYEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-cyclohexylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-cyclohexylthiophene-3-carboxamide
• Synonyms: 2-amino-4-cyclohexylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD12065523
• PubChem SID: 164325814
• PubChem CID: 43805511

CALCULATED PROPERTIES

• Acid pKa: 15.231246
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7063859
• LogD (pH = 7.4): 2.7063873
• Log P: 2.7063873
• Molar Refractivity: 62.2941 cm^3
• Polarizability: 23.215054 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.178

Product Information

• Purity: 95%