3-amino-1-(4-sulfamoylphenyl)urea

• ChemBase ID: 283051
• Molecular Formular: C7H10N4O3S
• Molecular Mass: 230.2443
• Monoisotopic Mass: 230.0473612
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NN)cc1)N
• Canonical SMILES: NNC(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H10N4O3S/c8-11-7(12)10-5-1-3-6(4-2-5)15(9,13)14/h1-4H,8H2,(H2,9,13,14)(H2,10,11,12)
• InChIKey: JHQDDJQZIDKYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-amino-1-(4-sulfamoylphenyl)urea
• Synonyms: 3-amino-1-(4-sulfamoylphenyl)urea

Database IDs

• MDL Number: MFCD11212669
• PubChem SID: 180668582
• PubChem CID: 13224111

CALCULATED PROPERTIES

• Acid pKa: 10.238565
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.8141071
• LogD (pH = 7.4): -0.81360584
• Log P: -0.8130343
• Molar Refractivity: 56.2397 cm^3
• Polarizability: 21.326273 Å^3
• Polar Surface Area: 127.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -1.722

Product Information

• Purity: 95%