[(4-sulfamoylphenyl)methyl]thiourea

• ChemBase ID: 268811
• Molecular Formular: C8H11N3O2S2
• Molecular Mass: 245.32184
• Monoisotopic Mass: 245.02926861
• SMILES: S(=O)(=O)(c1ccc(CNC(=S)N)cc1)N
• Canonical SMILES: NC(=S)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H11N3O2S2/c9-8(14)11-5-6-1-3-7(4-2-6)15(10,12)13/h1-4H,5H2,(H3,9,11,14)(H2,10,12,13)
• InChIKey: URAFIWIDRJBACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-sulfamoylphenyl)methyl]thiourea
• IUPAC Traditional name: (4-sulfamoylphenyl)methylthiourea
• Synonyms: [(4-sulfamoylphenyl)methyl]thiourea

Database IDs

• MDL Number: MFCD10695395
• PubChem SID: 164324721
• PubChem CID: 22937516

CALCULATED PROPERTIES

• Acid pKa: 10.217214
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.08020821
• LogD (pH = 7.4): 0.07962998
• Log P: 0.08021568
• Molar Refractivity: 62.8007 cm^3
• Polarizability: 25.003181 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.763

Product Information

• Purity: 95%