2-amino-5-(propan-2-yl)thiophene-3-carboxamide

• ChemBase ID: 26522
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: c1(c(sc(c1)C(C)C)N)C(=O)N
• Canonical SMILES: CC(c1sc(c(c1)C(=O)N)N)C
• InChI: InChI=1S/C8H12N2OS/c1-4(2)6-3-5(7(9)11)8(10)12-6/h3-4H,10H2,1-2H3,(H2,9,11)
• InChIKey: QEEWCVLNVDMSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(propan-2-yl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-5-isopropylthiophene-3-carboxamide
• Synonyms: 2-Amino-5-isopropylthiophene-3-carboxamide

Database IDs

• CAS Number: 343272-23-1
• MDL Number: MFCD03233811
• PubChem SID: 160989829
• PubChem CID: 5102815

CALCULATED PROPERTIES

• Acid pKa: 15.164917
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9688464
• LogD (pH = 7.4): 1.9688467
• Log P: 1.9688467
• Molar Refractivity: 50.1544 cm^3
• Polarizability: 18.439272 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false