2-(carbamimidoylsulfanyl)-N-(4-chlorophenyl)acetamide hydrochloride

• ChemBase ID: 233279
• Molecular Formular: C9H11Cl2N3OS
• Molecular Mass: 280.17414
• Monoisotopic Mass: 278.99998835
• SMILES: C(=N)(SCC(=O)Nc1ccc(Cl)cc1)N.Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CSC(=N)N.Cl
• InChI: InChI=1S/C9H10ClN3OS.ClH/c10-6-1-3-7(4-2-6)13-8(14)5-15-9(11)12;/h1-4H,5H2,(H3,11,12)(H,13,14);1H
• InChIKey: VAZQJKDGZCZYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamimidoylsulfanyl)-N-(4-chlorophenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(carbamimidoylsulfanyl)-N-(4-chlorophenyl)acetamide hydrochloride
• Synonyms: 2-[(4-chlorophenyl)amino]-2-oxoethyl imidothiocarbamate hydrochloride

Database IDs

• MDL Number: MFCD07286696
• PubChem SID: 164289189
• PubChem CID: 43810406

CALCULATED PROPERTIES

• Acid pKa: 13.597661
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.79585
• LogD (pH = 7.4): -0.7139018
• Log P: 1.6184565
• Molar Refractivity: 74.2936 cm^3
• Polarizability: 23.902464 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.724

Product Information

• Purity: 95%
• Salt Data: HCl