6-(4-chlorophenoxy)pyridine-3-carbothioamide

• ChemBase ID: 86657
• Molecular Formular: C12H9ClN2OS
• Molecular Mass: 264.73066
• Monoisotopic Mass: 264.0124116
• SMILES: n1cc(ccc1Oc1ccc(cc1)Cl)C(=S)N
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cn1)C(=S)N
• InChI: InChI=1S/C12H9ClN2OS/c13-9-2-4-10(5-3-9)16-11-6-1-8(7-15-11)12(14)17/h1-7H,(H2,14,17)
• InChIKey: CGDMQQUHBPAYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenoxy)pyridine-3-carbothioamide
• IUPAC Traditional name: 6-(4-chlorophenoxy)pyridine-3-carbothioamide
• Synonyms: 6-(4-chlorophenoxy)pyridine-3-carbothioamide

Database IDs

• CAS Number: 175277-58-4
• MDL Number: MFCD00277204
• PubChem SID: 162073773
• PubChem CID: 2746082

CALCULATED PROPERTIES

• Acid pKa: 11.507271
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1948586
• LogD (pH = 7.4): 3.1949027
• Log P: 3.1948726
• Molar Refractivity: 72.3295 cm^3
• Polarizability: 27.821371 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true