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

• ChemBase ID: 253375
• Molecular Formular: C4H5N3OS2
• Molecular Mass: 175.232
• Monoisotopic Mass: 174.9874038
• SMILES: c1(sc(=S)[nH]n1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1n[nH]c(=S)s1
• InChI: InChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)
• InChIKey: DWSMAMSVZRCQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC Traditional name: N-(5-sulfanylidene-4H-1,3,4-thiadiazol-2-yl)acetamide
• Synonyms: N-(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD00128160
• PubChem SID: 164309285
• PubChem CID: 2723687

CALCULATED PROPERTIES

• Acid pKa: 7.235392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7886588
• LogD (pH = 7.4): 0.47149447
• Log P: 0.7956635
• Molar Refractivity: 43.8926 cm^3
• Polarizability: 17.027271 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): -0.93

Product Information

• Purity: 95%