2,6-dichloropyridine-4-carbothioamide

• ChemBase ID: 84305
• Molecular Formular: C6H4Cl2N2S
• Molecular Mass: 207.08036
• Monoisotopic Mass: 205.9472245
• SMILES: n1c(cc(cc1Cl)C(=S)N)Cl
• Canonical SMILES: NC(=S)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C6H4Cl2N2S/c7-4-1-3(6(9)11)2-5(8)10-4/h1-2H,(H2,9,11)
• InChIKey: QZDZCVBAYMPTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridine-4-carbothioamide
• IUPAC Traditional name: 2,6-dichloropyridine-4-carbothioamide
• Synonyms: 2,6-dichloropyridine-4-carbothioamide

Database IDs

• CAS Number: 175204-46-3
• MDL Number: MFCD00085000
• PubChem SID: 162071421
• PubChem CID: 2781859

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.1446183
• Log P: 2.144527
• Molar Refractivity: 52.7026 cm^3
• Polarizability: 19.540337 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.028157
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1445282

PROPERTIES

Product Information

• Purity: 95%