methyl 5-carbamothioylpyridine-2-carboxylate

• ChemBase ID: 282551
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: c1(C(=S)N)cnc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cn1)C(=S)N
• InChI: InChI=1S/C8H8N2O2S/c1-12-8(11)6-3-2-5(4-10-6)7(9)13/h2-4H,1H3,(H2,9,13)
• InChIKey: IOOKWWPTQZJRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-carbamothioylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-carbamothioylpyridine-2-carboxylate
• Synonyms: methyl 5-carbamothioylpyridine-2-carboxylate

Database IDs

• MDL Number: MFCD18089656
• PubChem SID: 180668082
• PubChem CID: 50989119

CALCULATED PROPERTIES

• Acid pKa: 10.837842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68538404
• LogD (pH = 7.4): 0.68555146
• Log P: 0.68541056
• Molar Refractivity: 52.6237 cm^3
• Polarizability: 20.073301 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.415

Product Information

• Purity: 95%