4-isothiocyanato-N-(pyrimidin-2-yl)benzene-1-sulfonamide

• ChemBase ID: 27640
• Molecular Formular: C11H8N4O2S2
• Molecular Mass: 292.33682
• Monoisotopic Mass: 292.00886752
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1
• InChI: InChI=1S/C11H8N4O2S2/c16-19(17,15-11-12-6-1-7-13-11)10-4-2-9(3-5-10)14-8-18/h1-7H,(H,12,13,15)
• InChIKey: HZRFQEQYOQGXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N-(pyrimidin-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-isothiocyanato-N-(pyrimidin-2-yl)benzenesulfonamide
• Synonyms: 4-Isothiocyanato-N-pyrimidin-2-ylbenzenesulfonamide

Database IDs

• MDL Number: MFCD01716879
• PubChem SID: 160990947
• PubChem CID: 46699

CALCULATED PROPERTIES

• Acid pKa: 6.858497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.221557
• LogD (pH = 7.4): 1.7319238
• Log P: 2.238012
• Molar Refractivity: 76.5634 cm^3
• Polarizability: 29.123848 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false