N-(3,4-dichlorophenyl)-3-phenyl-2-sulfanylidenepropanamide

• ChemBase ID: 44285
• Molecular Formular: C15H11Cl2NOS
• Molecular Mass: 324.22494
• Monoisotopic Mass: 322.99384034
• SMILES: C(=O)(C(=S)Cc1ccccc1)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: S=C(C(=O)Nc1ccc(c(c1)Cl)Cl)Cc1ccccc1
• InChI: InChI=1S/C15H11Cl2NOS/c16-12-7-6-11(9-13(12)17)18-15(19)14(20)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,18,19)
• InChIKey: FTUPCPTWAJCIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)-3-phenyl-2-sulfanylidenepropanamide
• IUPAC Traditional name: N-(3,4-dichlorophenyl)-3-phenyl-2-sulfanylidenepropanamide
• Synonyms: N-(3,4-Dichlorophenyl)-3-phenyl-2-thioxopropanamide

Database IDs

• MDL Number: MFCD09027122
• PubChem SID: 162049048
• PubChem CID: 24213879

CALCULATED PROPERTIES

• Acid pKa: 12.576588
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.4324746
• LogD (pH = 7.4): 5.4324718
• Log P: 5.4324746
• Molar Refractivity: 88.5894 cm^3
• Polarizability: 33.845886 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 146 - 147 °C; 146-147°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%