1-phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea

• ChemBase ID: 71195
• Molecular Formular: C19H17N3O2S2
• Molecular Mass: 383.48718
• Monoisotopic Mass: 383.0762188
• SMILES: c1(ccc(cc1)NC(=S)Nc1ccccc1)S(=O)(=O)Nc1ccccc1
• Canonical SMILES: S=C(Nc1ccccc1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C19H17N3O2S2/c23-26(24,22-17-9-5-2-6-10-17)18-13-11-16(12-14-18)21-19(25)20-15-7-3-1-4-8-15/h1-14,22H,(H2,20,21,25)
• InChIKey: HNDRSTUKPCLQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea
• IUPAC Traditional name: 1-phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea
• Synonyms: N-Phenyl-4-(3-phenylthioureido)benzenesulfonamide

Database IDs

• PubChem SID: 162103706
• PubChem CID: 3421033

CALCULATED PROPERTIES

• Acid pKa: 7.680402
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.493566
• LogD (pH = 7.4): 4.309575
• Log P: 4.49619
• Molar Refractivity: 110.8759 cm^3
• Polarizability: 42.326553 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false