(4-methylbenzenesulfonamido)urea

• ChemBase ID: 70305
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: N(NS(=O)(=O)c1ccc(C)cc1)C(=O)N
• Canonical SMILES: NC(=O)NNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C8H11N3O3S/c1-6-2-4-7(5-3-6)15(13,14)11-10-8(9)12/h2-5,11H,1H3,(H3,9,10,12)
• InChIKey: VRFNYSYURHAPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylbenzenesulfonamido)urea
• IUPAC Traditional name: 4-methylbenzenesulfonamidourea
• Synonyms: p-Toluenesulfonylsemicarbazide

Database IDs

• CAS Number: 10396-10-8
• MDL Number: MFCD00072243
• PubChem SID: 162036028
• PubChem CID: 82602

CALCULATED PROPERTIES

• Acid pKa: 5.541116
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.80935293
• LogD (pH = 7.4): 0.9858178
• Log P: 0.16970307
• Molar Refractivity: 54.7997 cm^3
• Polarizability: 21.652485 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 90.0