3-amino-1-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea

• ChemBase ID: 230565
• Molecular Formular: C10H16N4O2S2
• Molecular Mass: 288.38964
• Monoisotopic Mass: 288.07146777
• SMILES: S(=O)(=O)(c1cc(NC(=S)NN)c(cc1)C)N(C)C
• Canonical SMILES: NNC(=S)Nc1cc(ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H16N4O2S2/c1-7-4-5-8(18(15,16)14(2)3)6-9(7)12-10(17)13-11/h4-6H,11H2,1-3H3,(H2,12,13,17)
• InChIKey: NCPKYXSUZHURRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
• IUPAC Traditional name: 3-amino-1-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
• Synonyms: N-{5-[(dimethylamino)sulfonyl]-2-methylphenylhydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03970405
• PubChem SID: 164286475
• PubChem CID: 3704450

CALCULATED PROPERTIES

• Acid pKa: 9.233859
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0312058
• LogD (pH = 7.4): 1.0315249
• Log P: 1.0376089
• Molar Refractivity: 79.0652 cm^3
• Polarizability: 30.034111 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): -0.047

Product Information

• Purity: 95%