2-methoxy-6-methylpyridine-3-carbothioamide

• ChemBase ID: 281482
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: c1(c(nc(cc1)C)OC)C(=S)N
• Canonical SMILES: COc1nc(C)ccc1C(=S)N
• InChI: InChI=1S/C8H10N2OS/c1-5-3-4-6(7(9)12)8(10-5)11-2/h3-4H,1-2H3,(H2,9,12)
• InChIKey: TXVCNXZQMLBMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-methylpyridine-3-carbothioamide
• IUPAC Traditional name: 2-methoxy-6-methylpyridine-3-carbothioamide
• Synonyms: 2-methoxy-6-methylpyridine-3-carbothioamide

Database IDs

• MDL Number: MFCD12913267
• PubChem SID: 180667013
• PubChem CID: 45792620

CALCULATED PROPERTIES

• Acid pKa: 10.903048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0627288
• LogD (pH = 7.4): 1.0643352
• Log P: 1.0642397
• Molar Refractivity: 52.3386 cm^3
• Polarizability: 19.922379 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.943

Product Information

• Purity: 95%