N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzene-1-sulfonamide

• ChemBase ID: 58958
• Molecular Formular: C11H10N4O2S3
• Molecular Mass: 326.4177
• Monoisotopic Mass: 325.99658858
• SMILES: c1cc(ccc1N=C=S)S(=O)(=O)Nc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)NS(=O)(=O)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C11H10N4O2S3/c1-2-10-13-14-11(19-10)15-20(16,17)9-5-3-8(4-6-9)12-7-18/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: FQXOHWUHHKQIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzene-1-sulfonamide
• IUPAC Traditional name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide
• Synonyms: N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide

Database IDs

• MDL Number: MFCD16618483
• PubChem SID: 162063721
• PubChem CID: 51342116

CALCULATED PROPERTIES

• Acid pKa: 6.5695634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7343183
• LogD (pH = 7.4): 2.1237535
• Log P: 2.765633
• Molar Refractivity: 83.8252 cm^3
• Polarizability: 31.476803 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false