1-(6-chloropyridin-3-yl)-3-methylthiourea

• ChemBase ID: 269095
• Molecular Formular: C7H8ClN3S
• Molecular Mass: 201.67652
• Monoisotopic Mass: 201.01274595
• SMILES: C(=S)(Nc1cnc(Cl)cc1)NC
• Canonical SMILES: CNC(=S)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C7H8ClN3S/c1-9-7(12)11-5-2-3-6(8)10-4-5/h2-4H,1H3,(H2,9,11,12)
• InChIKey: ZURLSHWEBJKVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-3-yl)-3-methylthiourea
• IUPAC Traditional name: 1-(6-chloropyridin-3-yl)-3-methylthiourea
• Synonyms: 1-(6-chloropyridin-3-yl)-3-methylthiourea

Database IDs

• MDL Number: MFCD16817489
• PubChem SID: 164325005
• PubChem CID: 15171119

CALCULATED PROPERTIES

• Acid pKa: 9.351818
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5974449
• LogD (pH = 7.4): 1.5929217
• Log P: 1.5975057
• Molar Refractivity: 56.1945 cm^3
• Polarizability: 20.745707 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.2

Product Information

• Purity: 95%