2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 13514
• Molecular Formular: C4H6N4OS2
• Molecular Mass: 190.24664
• Monoisotopic Mass: 189.99830283
• SMILES: n1nc(sc1SCC(=O)N)N
• Canonical SMILES: NC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C4H6N4OS2/c5-2(9)1-10-4-8-7-3(6)11-4/h1H2,(H2,5,9)(H2,6,7)
• InChIKey: SCGDGLABUYRXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01325713
• PubChem SID: 160976821
• PubChem CID: 641379

CALCULATED PROPERTIES

• Acid pKa: 14.1955385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.72421175
• LogD (pH = 7.4): -0.72421014
• Log P: -0.7242101
• Molar Refractivity: 45.8495 cm^3
• Polarizability: 16.530087 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false