4-(dimethylsulfamoyl)benzene-1-carbothioamide

• ChemBase ID: 278852
• Molecular Formular: C9H12N2O2S2
• Molecular Mass: 244.33378
• Monoisotopic Mass: 244.03401963
• SMILES: S(=O)(=O)(c1ccc(C(=S)N)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)C(=S)N)C
• InChI: InChI=1S/C9H12N2O2S2/c1-11(2)15(12,13)8-5-3-7(4-6-8)9(10)14/h3-6H,1-2H3,(H2,10,14)
• InChIKey: CHNSHXYVKCLSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09942302
• PubChem SID: 164334762
• PubChem CID: 24703092

CALCULATED PROPERTIES

• Acid pKa: 11.570918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7671389
• LogD (pH = 7.4): 0.76716477
• Log P: 0.7671386
• Molar Refractivity: 65.0786 cm^3
• Polarizability: 25.4916 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%