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

• ChemBase ID: 260238
• Molecular Formular: C3H6N4O2S2
• Molecular Mass: 194.23534
• Monoisotopic Mass: 193.99321745
• SMILES: c1(sc(nn1)N)NS(=O)(=O)C
• Canonical SMILES: Nc1nnc(s1)NS(=O)(=O)C
• InChI: InChI=1S/C3H6N4O2S2/c1-11(8,9)7-3-6-5-2(4)10-3/h1H3,(H2,4,5)(H,6,7)
• InChIKey: ZUTHMCUQTCNBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-1,3,4-thiadiazol-2-yl)methanesulfonamide
• IUPAC Traditional name: N-(5-amino-1,3,4-thiadiazol-2-yl)methanesulfonamide
• Synonyms: N-(5-amino-1,3,4-thiadiazol-2-yl)methanesulfonamide

Database IDs

• MDL Number: MFCD12197148
• PubChem SID: 164316148
• PubChem CID: 45791526

CALCULATED PROPERTIES

• Acid pKa: 6.270968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3986691
• LogD (pH = 7.4): -2.095187
• Log P: -1.3389949
• Molar Refractivity: 41.7194 cm^3
• Polarizability: 15.839065 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): -0.835

Product Information

• Purity: 95%