4-sulfamoylbenzene-1-carbothioamide

• ChemBase ID: 267646
• Molecular Formular: C7H8N2O2S2
• Molecular Mass: 216.28062
• Monoisotopic Mass: 216.00271951
• SMILES: S(=O)(=O)(c1ccc(C(=S)N)cc1)N
• Canonical SMILES: NC(=S)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H8N2O2S2/c8-7(12)5-1-3-6(4-2-5)13(9,10)11/h1-4H,(H2,8,12)(H2,9,10,11)
• InChIKey: HELROTSKXOWDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoylbenzene-1-carbothioamide
• IUPAC Traditional name: 4-sulfamoylbenzenecarbothioamide
• Synonyms: 4-sulfamoylbenzene-1-carbothioamide

Database IDs

• MDL Number: MFCD09929988
• PubChem SID: 164323556
• PubChem CID: 3003266

CALCULATED PROPERTIES

• Acid pKa: 10.120771
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.31977788
• LogD (pH = 7.4): 0.31910574
• Log P: 0.31978646
• Molar Refractivity: 55.2852 cm^3
• Polarizability: 21.819258 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.052

Product Information

• Purity: 95%