[4-(diethylsulfamoyl)phenyl]thiourea

• ChemBase ID: 280265
• Molecular Formular: C11H17N3O2S2
• Molecular Mass: 287.40158
• Monoisotopic Mass: 287.0762188
• SMILES: S(=O)(=O)(c1ccc(NC(=S)N)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)NC(=S)N)CC
• InChI: InChI=1S/C11H17N3O2S2/c1-3-14(4-2)18(15,16)10-7-5-9(6-8-10)13-11(12)17/h5-8H,3-4H2,1-2H3,(H3,12,13,17)
• InChIKey: RGEYANPFCNRPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(diethylsulfamoyl)phenyl]thiourea
• IUPAC Traditional name: 4-(diethylsulfamoyl)phenylthiourea
• Synonyms: 4-[(aminocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09702293
• PubChem SID: 180665796
• PubChem CID: 16228930

CALCULATED PROPERTIES

• Acid pKa: 9.442045
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5342319
• LogD (pH = 7.4): 1.5305511
• Log P: 1.534279
• Molar Refractivity: 79.0371 cm^3
• Polarizability: 30.512768 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.538

Product Information

• Purity: 95%