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

• ChemBase ID: 57677
• Molecular Formular: C10H10N4OS2
• Molecular Mass: 266.3426
• Monoisotopic Mass: 266.02960296
• SMILES: s1c(nnc1N)SCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CSc1nnc(s1)N
• InChI: InChI=1S/C10H10N4OS2/c11-9-13-14-10(17-9)16-6-8(15)12-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13)(H,12,15)
• InChIKey: LZIITYOJDOSNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01622855
• PubChem SID: 162062440
• PubChem CID: 698762

CALCULATED PROPERTIES

• Acid pKa: 13.582186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5170327
• LogD (pH = 7.4): 1.5170342
• Log P: 1.5170344
• Molar Refractivity: 72.3046 cm^3
• Polarizability: 25.983938 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false