3-amino-1-[3-(dimethylsulfamoyl)phenyl]thiourea

• ChemBase ID: 230757
• Molecular Formular: C9H14N4O2S2
• Molecular Mass: 274.36306
• Monoisotopic Mass: 274.05581771
• SMILES: S(=O)(=O)(c1cc(NC(=S)NN)ccc1)N(C)C
• Canonical SMILES: NNC(=S)Nc1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H14N4O2S2/c1-13(2)17(14,15)8-5-3-4-7(6-8)11-9(16)12-10/h3-6H,10H2,1-2H3,(H2,11,12,16)
• InChIKey: LJIMPYHGLUAGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[3-(dimethylsulfamoyl)phenyl]thiourea
• IUPAC Traditional name: 3-amino-1-[3-(dimethylsulfamoyl)phenyl]thiourea
• Synonyms: N-{3-[(dimethylamino)sulfonyl]phenylhydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03964607
• PubChem SID: 164286667
• PubChem CID: 3738428

CALCULATED PROPERTIES

• Acid pKa: 9.2319145
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5177837
• LogD (pH = 7.4): 0.5180768
• Log P: 0.52418745
• Molar Refractivity: 74.024 cm^3
• Polarizability: 28.272448 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.546

Product Information

• Purity: 95%