2-(dimethylsulfamoyl)benzene-1-carbothioamide

• ChemBase ID: 278981
• Molecular Formular: C9H12N2O2S2
• Molecular Mass: 244.33378
• Monoisotopic Mass: 244.03401963
• SMILES: S(=O)(=O)(c1c(C(=S)N)cccc1)N(C)C
• Canonical SMILES: NC(=S)c1ccccc1S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H12N2O2S2/c1-11(2)15(12,13)8-6-4-3-5-7(8)9(10)14/h3-6H,1-2H3,(H2,10,14)
• InChIKey: ODVGVCJCQVTKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylsulfamoyl)benzene-1-carbothioamide
• IUPAC Traditional name: 2-(dimethylsulfamoyl)benzenecarbothioamide
• Synonyms: 2-(dimethylsulfamoyl)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD09951648
• PubChem SID: 164334891
• PubChem CID: 24711732

CALCULATED PROPERTIES

• Acid pKa: 10.264079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7671453
• LogD (pH = 7.4): 0.76766765
• Log P: 0.7671386
• Molar Refractivity: 65.0786 cm^3
• Polarizability: 25.495178 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%