2-carbamothioyl-N-(4-chlorophenyl)acetamide

• ChemBase ID: 233645
• Molecular Formular: C9H9ClN2OS
• Molecular Mass: 228.69856
• Monoisotopic Mass: 228.0124116
• SMILES: C(=O)(CC(=S)N)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CC(=S)N
• InChI: InChI=1S/C9H9ClN2OS/c10-6-1-3-7(4-2-6)12-9(13)5-8(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)
• InChIKey: UJHBOWCXQRFIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamothioyl-N-(4-chlorophenyl)acetamide
• IUPAC Traditional name: 2-carbamothioyl-N-(4-chlorophenyl)acetamide
• Synonyms: 3-amino-N-(4-chlorophenyl)-3-thioxopropanamide

Database IDs

• CAS Number: 102817-87-8
• MDL Number: MFCD04614705
• PubChem SID: 164289555
• PubChem CID: 4339453

CALCULATED PROPERTIES

• Acid pKa: 11.797383
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.789944
• LogD (pH = 7.4): 1.7899555
• Log P: 1.7901562
• Molar Refractivity: 61.883 cm^3
• Polarizability: 23.48356 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%