(4-sulfamoylphenyl)thiourea

• ChemBase ID: 124074
• Molecular Formular: C7H9N3O2S2
• Molecular Mass: 231.29526
• Monoisotopic Mass: 231.01361854
• SMILES: S(=O)(=O)(c1ccc(NC(=S)N)cc1)N
• Canonical SMILES: NC(=S)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H9N3O2S2/c8-7(13)10-5-1-3-6(4-2-5)14(9,11)12/h1-4H,(H3,8,10,13)(H2,9,11,12)
• InChIKey: OGAAVFJBPHTLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-sulfamoylphenyl)thiourea
• IUPAC Traditional name: 4-sulfamoylphenylthiourea
• Synonyms: 4-thioureidobenzenesulfonamide; 4-[(aminocarbonothioyl)amino]benzenesulfonamide

Database IDs

• CAS Number: 1718-39-4
• MDL Number: MFCD00775046
• PubChem SID: 162218427
• PubChem CID: 716519

CALCULATED PROPERTIES

• Acid pKa: 9.388382
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.37325808
• LogD (pH = 7.4): 0.3691294
• Log P: 0.373311
• Molar Refractivity: 59.7465 cm^3
• Polarizability: 23.16767 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.714

Product Information

• Purity: 95%; 95+%