3-{[(4-chlorophenyl)sulfanyl]methyl}thiophene-2-carbothioamide

• ChemBase ID: 85987
• Molecular Formular: C12H10ClNS3
• Molecular Mass: 299.8625
• Monoisotopic Mass: 298.96639001
• SMILES: s1c(c(cc1)CSc1ccc(cc1)Cl)C(=S)N
• Canonical SMILES: Clc1ccc(cc1)SCc1ccsc1C(=S)N
• InChI: InChI=1S/C12H10ClNS3/c13-9-1-3-10(4-2-9)17-7-8-5-6-16-11(8)12(14)15/h1-6H,7H2,(H2,14,15)
• InChIKey: KNLLTKJLBZOGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)sulfanyl]methyl}thiophene-2-carbothioamide
• IUPAC Traditional name: 3-{[(4-chlorophenyl)sulfanyl]methyl}thiophene-2-carbothioamide
• Synonyms: 3-{[(4-chlorophenyl)thio]methyl}thiophene-2-carbothioamide

Database IDs

• MDL Number: MFCD01934470
• PubChem SID: 162073103
• PubChem CID: 2797032

CALCULATED PROPERTIES

• Acid pKa: 15.146619
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.479594
• LogD (pH = 7.4): 4.479594
• Log P: 4.479594
• Molar Refractivity: 82.2427 cm^3
• Polarizability: 31.53062 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true