6-methoxypyrazine-2-carbothioamide

• ChemBase ID: 799617
• Molecular Formular: C6H7N3OS
• Molecular Mass: 169.20428
• Monoisotopic Mass: 169.03098286
• SMILES: c1c(nc(cn1)OC)C(=S)N
• Canonical SMILES: COc1cncc(n1)C(=S)N
• InChI: InChI=1S/C6H7N3OS/c1-10-5-3-8-2-4(9-5)6(7)11/h2-3H,1H3,(H2,7,11)
• InChIKey: HETPLKRGKLWGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyrazine-2-carbothioamide
• IUPAC Traditional name: 6-methoxypyrazine-2-carbothioamide
• Synonyms: 6-methoxypyrazine-2-carbothioamide

Database IDs

• CAS Number: 68450-42-0

CALCULATED PROPERTIES

• Acid pKa: 11.201985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10104756
• LogD (pH = 7.4): 0.101108566
• Log P: 0.101047434
• Molar Refractivity: 45.2182 cm^3
• Polarizability: 17.283161 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%