2-chloro-N-methyl-N-({[2-(methylsulfanyl)phenyl]carbamoyl}methyl)acetamide

• ChemBase ID: 241315
• Molecular Formular: C12H15ClN2O2S
• Molecular Mass: 286.7777
• Monoisotopic Mass: 286.05427641
• SMILES: C(=O)(Nc1c(SC)cccc1)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccccc1SC)C
• InChI: InChI=1S/C12H15ClN2O2S/c1-15(12(17)7-13)8-11(16)14-9-5-3-4-6-10(9)18-2/h3-6H,7-8H2,1-2H3,(H,14,16)
• InChIKey: FMVMYDDOOKKSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-({[2-(methylsulfanyl)phenyl]carbamoyl}methyl)acetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-({[2-(methylsulfanyl)phenyl]carbamoyl}methyl)acetamide
• Synonyms: 2-chloro-N-methyl-N-(2-{[2-(methylthio)phenyl]amino}-2-oxoethyl)acetamide

Database IDs

• MDL Number: MFCD06364965
• PubChem SID: 164297225
• PubChem CID: 2565993

CALCULATED PROPERTIES

• Acid pKa: 12.574955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4949099
• LogD (pH = 7.4): 1.4949071
• Log P: 1.49491
• Molar Refractivity: 76.1333 cm^3
• Polarizability: 28.689146 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%