4-amino-5-methylthiophene-2-carboxamide

• ChemBase ID: 237909
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: c1(sc(c(c1)N)C)C(=O)N
• Canonical SMILES: NC(=O)c1cc(c(s1)C)N
• InChI: InChI=1S/C6H8N2OS/c1-3-4(7)2-5(10-3)6(8)9/h2H,7H2,1H3,(H2,8,9)
• InChIKey: YKIJMYBYAKRRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: 4-amino-5-methylthiophene-2-carboxamide
• Synonyms: 4-amino-5-methylthiophene-2-carboxamide

Database IDs

• MDL Number: MFCD12790913
• PubChem SID: 164293819
• PubChem CID: 61092028

CALCULATED PROPERTIES

• Acid pKa: 14.542628
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5537023
• LogD (pH = 7.4): 0.55370235
• Log P: 0.55370235
• Molar Refractivity: 41.783 cm^3
• Polarizability: 14.777319 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.047

Product Information

• Purity: 95%