2-chloro-6-(4-chlorophenoxy)pyridine-4-carbothioamide

• ChemBase ID: 86696
• Molecular Formular: C12H8Cl2N2OS
• Molecular Mass: 299.17572
• Monoisotopic Mass: 297.97343925
• SMILES: n1c(cc(cc1Cl)C(=S)N)Oc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1nc(Cl)cc(c1)C(=S)N
• InChI: InChI=1S/C12H8Cl2N2OS/c13-8-1-3-9(4-2-8)17-11-6-7(12(15)18)5-10(14)16-11/h1-6H,(H2,15,18)
• InChIKey: TVDUOHYIGHFRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(4-chlorophenoxy)pyridine-4-carbothioamide
• IUPAC Traditional name: 2-chloro-6-(4-chlorophenoxy)pyridine-4-carbothioamide
• Synonyms: 2-chloro-6-(4-chlorophenoxy)pyridine-4-carbothioamide

Database IDs

• CAS Number: 266362-89-4
• MDL Number: MFCD00816584
• PubChem SID: 162073812
• PubChem CID: 2799919

CALCULATED PROPERTIES

• Acid pKa: 10.951923
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.019096
• LogD (pH = 7.4): 4.019203
• Log P: 4.0190945
• Molar Refractivity: 78.1956 cm^3
• Polarizability: 29.7745 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%