4-(methylsulfamoyl)benzene-1-carbothioamide

• ChemBase ID: 269307
• Molecular Formular: C8H10N2O2S2
• Molecular Mass: 230.3072
• Monoisotopic Mass: 230.01836957
• SMILES: S(=O)(=O)(c1ccc(C(=S)N)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C(=S)N
• InChI: InChI=1S/C8H10N2O2S2/c1-10-14(11,12)7-4-2-6(3-5-7)8(9)13/h2-5,10H,1H3,(H2,9,13)
• InChIKey: MFNMITREHZDEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfamoyl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(methylsulfamoyl)benzenecarbothioamide
• Synonyms: 4-(methylsulfamoyl)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD09929782
• PubChem SID: 164325217
• PubChem CID: 4325139

CALCULATED PROPERTIES

• Acid pKa: 10.080253
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.54345304
• LogD (pH = 7.4): 0.54271126
• Log P: 0.5434625
• Molar Refractivity: 60.1819 cm^3
• Polarizability: 23.654715 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.698

Product Information

• Purity: 95%