2-methoxy-4,6-dimethylpyridine-3-carbothioamide

• ChemBase ID: 281479
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1(c(nc(cc1C)C)OC)C(=S)N
• Canonical SMILES: COc1nc(C)cc(c1C(=S)N)C
• InChI: InChI=1S/C9H12N2OS/c1-5-4-6(2)11-9(12-3)7(5)8(10)13/h4H,1-3H3,(H2,10,13)
• InChIKey: OIYGRDBXNDSMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4,6-dimethylpyridine-3-carbothioamide
• IUPAC Traditional name: 2-methoxy-4,6-dimethylpyridine-3-carbothioamide
• Synonyms: 2-methoxy-4,6-dimethylpyridine-3-carbothioamide

Database IDs

• MDL Number: MFCD12913265
• PubChem SID: 180667010
• PubChem CID: 45792617

CALCULATED PROPERTIES

• Acid pKa: 11.207247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5650785
• LogD (pH = 7.4): 1.5775307
• Log P: 1.577661
• Molar Refractivity: 57.3798 cm^3
• Polarizability: 21.686636 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%