2-amino-N-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 117257
• Molecular Formular: C5H7N3OS
• Molecular Mass: 157.19358
• Monoisotopic Mass: 157.03098286
• SMILES: c1(nc(sc1)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1csc(n1)N
• InChI: InChI=1S/C5H7N3OS/c1-7-4(9)3-2-10-5(6)8-3/h2H,1H3,(H2,6,8)(H,7,9)
• InChIKey: YPOSKWMFWUTTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-amino-N-methyl-1,3-thiazole-4-carboxamide
• Synonyms: 2-Amino-thiazole-4-carboxylic acid methylamide

Database IDs

• CAS Number: 827588-55-6
• MDL Number: MFCD09864133
• PubChem SID: 162102158
• PubChem CID: 42281846

CALCULATED PROPERTIES

• Acid pKa: 14.604262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05257033
• LogD (pH = 7.4): -0.052471947
• Log P: -0.052470665
• Molar Refractivity: 39.0432 cm^3
• Polarizability: 14.053267 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.573

Product Information

• Purity: 95+%