5-amino-1,3-thiazole-4-carboxamide

• ChemBase ID: 290008
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: O=C(c1c(N)scn1)N
• Canonical SMILES: NC(=O)c1ncsc1N
• InChI: InChI=1S/C4H5N3OS/c5-3(8)2-4(6)9-1-7-2/h1H,6H2,(H2,5,8)
• InChIKey: RMTWCCFQMSROIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1,3-thiazole-4-carboxamide
• Synonyms: 5-Aminothiazole-4-carboxamide

Database IDs

• CAS Number: 5539-46-8
• PubChem SID: 180675539
• PubChem CID: 12620180

CALCULATED PROPERTIES

• Acid pKa: 14.586555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14440864
• LogD (pH = 7.4): -0.14440084
• Log P: -0.14440076
• Molar Refractivity: 33.8331 cm^3
• Polarizability: 12.2476225 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%