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

• ChemBase ID: 117258
• Molecular Formular: C6H9N3OS
• Molecular Mass: 171.22016
• Monoisotopic Mass: 171.04663292
• SMILES: c1(nc(sc1)N)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1csc(n1)N
• InChI: InChI=1S/C6H9N3OS/c1-2-8-5(10)4-3-11-6(7)9-4/h3H,2H2,1H3,(H2,7,9)(H,8,10)
• InChIKey: ZLCICGBDZSRXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864134
• PubChem SID: 162102418
• PubChem CID: 42281847

CALCULATED PROPERTIES

• Acid pKa: 14.718318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30423778
• LogD (pH = 7.4): 0.304336
• Log P: 0.3043373
• Molar Refractivity: 43.7918 cm^3
• Polarizability: 15.868069 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.232

Product Information

• Purity: 95+%