4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 285115
• Molecular Formular: C5H7N3OS2
• Molecular Mass: 189.25858
• Monoisotopic Mass: 189.00305386
• SMILES: c1(c(nc(s1)SC)N)C(=O)N
• Canonical SMILES: CSc1nc(c(s1)C(=O)N)N
• InChI: InChI=1S/C5H7N3OS2/c1-10-5-8-3(6)2(11-5)4(7)9/h6H2,1H3,(H2,7,9)
• InChIKey: UPCLRMIUWNNJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxamide
• Synonyms: 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxamide

Database IDs

• MDL Number: MFCD00179233
• PubChem SID: 180670646
• PubChem CID: 325653

CALCULATED PROPERTIES

• Acid pKa: 13.6070595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3431149
• LogD (pH = 7.4): 1.3431172
• Log P: 1.343117
• Molar Refractivity: 47.375 cm^3
• Polarizability: 17.119993 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.127

Product Information

• Purity: 95%