2-chloro-6-(pyridin-2-ylsulfanyl)pyridine-4-carbothioamide

• ChemBase ID: 86695
• Molecular Formular: C11H8ClN3S2
• Molecular Mass: 281.78432
• Monoisotopic Mass: 280.98481695
• SMILES: n1c(cc(cc1Sc1ncccc1)C(=S)N)Cl
• Canonical SMILES: Clc1nc(Sc2ccccn2)cc(c1)C(=S)N
• InChI: InChI=1S/C11H8ClN3S2/c12-8-5-7(11(13)16)6-10(15-8)17-9-3-1-2-4-14-9/h1-6H,(H2,13,16)
• InChIKey: XYFNFPFTWKBIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(pyridin-2-ylsulfanyl)pyridine-4-carbothioamide
• IUPAC Traditional name: 2-chloro-6-(pyridin-2-ylsulfanyl)pyridine-4-carbothioamide
• Synonyms: 2-chloro-6-(2-pyridylthio)pyridine-4-carbothioamide

Database IDs

• MDL Number: MFCD00816583
• PubChem SID: 162073811
• PubChem CID: 2799916

CALCULATED PROPERTIES

• Acid pKa: 11.086867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.480004
• LogD (pH = 7.4): 3.4803731
• Log P: 3.4802973
• Molar Refractivity: 77.9907 cm^3
• Polarizability: 29.319927 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true