(6-methylpyridin-2-yl)thiourea

• ChemBase ID: 117884
• Molecular Formular: C7H9N3S
• Molecular Mass: 167.23146
• Monoisotopic Mass: 167.0517183
• SMILES: N(C(=S)N)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)NC(=S)N
• InChI: InChI=1S/C7H9N3S/c1-5-3-2-4-6(9-5)10-7(8)11/h2-4H,1H3,(H3,8,9,10,11)
• InChIKey: LEWSYNYKTYXRHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methylpyridin-2-yl)thiourea
• IUPAC Traditional name: 6-methylpyridin-2-ylthiourea
• Synonyms: N-(6-methylpyridin-2-yl)thiourea

Database IDs

• CAS Number: 49600-34-2
• MDL Number: MFCD00462739
• PubChem SID: 162089650
• PubChem CID: 685983

CALCULATED PROPERTIES

• Acid pKa: 10.962922
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2685988
• LogD (pH = 7.4): 1.2752354
• Log P: 1.2754354
• Molar Refractivity: 50.3367 cm^3
• Polarizability: 18.744305 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.557

Product Information

• Purity: 95+%