(5-chloropyridin-2-yl)thiourea

• ChemBase ID: 117881
• Molecular Formular: C6H6ClN3S
• Molecular Mass: 187.64994
• Monoisotopic Mass: 186.99709589
• SMILES: N(C(=S)N)c1ncc(Cl)cc1
• Canonical SMILES: NC(=S)Nc1ccc(cn1)Cl
• InChI: InChI=1S/C6H6ClN3S/c7-4-1-2-5(9-3-4)10-6(8)11/h1-3H,(H3,8,9,10,11)
• InChIKey: WEGKERUDVFDIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloropyridin-2-yl)thiourea
• IUPAC Traditional name: 5-chloropyridin-2-ylthiourea
• Synonyms: N-(5-chloropyridin-2-yl)thiourea

Database IDs

• CAS Number: 31430-27-0
• MDL Number: MFCD06739936
• PubChem SID: 162089419
• PubChem CID: 7175947

CALCULATED PROPERTIES

• Acid pKa: 10.966102
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7480935
• LogD (pH = 7.4): 1.7479973
• Log P: 1.74811
• Molar Refractivity: 50.55 cm^3
• Polarizability: 18.863806 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.889

Product Information

• Purity: 95+%