N-(5-amino-1,2,4-thiadiazol-3-yl)acetamide

• ChemBase ID: 18308
• Molecular Formular: C4H6N4OS
• Molecular Mass: 158.18164
• Monoisotopic Mass: 158.02623183
• SMILES: n1c(nsc1N)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nsc(n1)N
• InChI: InChI=1S/C4H6N4OS/c1-2(9)6-4-7-3(5)10-8-4/h1H3,(H3,5,6,7,8,9)
• InChIKey: SOXWDJNFKFONRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-1,2,4-thiadiazol-3-yl)acetamide
• IUPAC Traditional name: N-(5-amino-1,2,4-thiadiazol-3-yl)acetamide
• Synonyms: N-(5-Amino-[1,2,4]thiadiazol-3-yl)-acetamide

Database IDs

• MDL Number: MFCD02660455
• PubChem SID: 160981615
• PubChem CID: 6483821

CALCULATED PROPERTIES

• Acid pKa: 11.782302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10486147
• LogD (pH = 7.4): 0.104847886
• Log P: 0.10486504
• Molar Refractivity: 40.0624 cm^3
• Polarizability: 13.456211 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false