3-chloro-6-(propan-2-yloxy)pyridine-2-carbothioamide

• ChemBase ID: 281660
• Molecular Formular: C9H11ClN2OS
• Molecular Mass: 230.71444
• Monoisotopic Mass: 230.02806166
• SMILES: c1(nc(OC(C)C)ccc1Cl)C(=S)N
• Canonical SMILES: CC(Oc1ccc(c(n1)C(=S)N)Cl)C
• InChI: InChI=1S/C9H11ClN2OS/c1-5(2)13-7-4-3-6(10)8(12-7)9(11)14/h3-5H,1-2H3,(H2,11,14)
• InChIKey: AESIUGURSGVQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(propan-2-yloxy)pyridine-2-carbothioamide
• IUPAC Traditional name: 3-chloro-6-isopropoxypyridine-2-carbothioamide
• Synonyms: 3-chloro-6-isopropoxypyridine-2-carbothioamide

Database IDs

• MDL Number: MFCD13368258
• PubChem SID: 180667191
• PubChem CID: 47003427

CALCULATED PROPERTIES

• Acid pKa: 10.8590145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6961489
• LogD (pH = 7.4): 2.6962821
• Log P: 2.6961474
• Molar Refractivity: 61.3473 cm^3
• Polarizability: 23.741795 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.27

Product Information

• Purity: 95%