N-{[(4-chlorophenyl)carbamothioyl]amino}-2-phenylacetamide

• ChemBase ID: 285925
• Molecular Formular: C15H14ClN3OS
• Molecular Mass: 319.80916
• Monoisotopic Mass: 319.05461076
• SMILES: C(=S)(NNC(=O)Cc1ccccc1)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1ccccc1)NNC(=S)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C15H14ClN3OS/c16-12-6-8-13(9-7-12)17-15(21)19-18-14(20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)(H2,17,19,21)
• InChIKey: FIRNVVDFFZQLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(4-chlorophenyl)carbamothioyl]amino}-2-phenylacetamide
• IUPAC Traditional name: N-{[(4-chlorophenyl)carbamothioyl]amino}-2-phenylacetamide
• Synonyms: N-{[(4-chlorophenyl)carbamothioyl]amino}-2-phenylacetamide

Database IDs

• MDL Number: MFCD03866098
• PubChem SID: 180671456
• PubChem CID: 848934

CALCULATED PROPERTIES

• Acid pKa: 7.998803
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.6149094
• LogD (pH = 7.4): 3.5240607
• Log P: 3.6162155
• Molar Refractivity: 89.9812 cm^3
• Polarizability: 34.218296 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.699

Product Information

• Purity: 95%