(6-chloropyridin-3-yl)thiourea

• ChemBase ID: 268696
• Molecular Formular: C6H6ClN3S
• Molecular Mass: 187.64994
• Monoisotopic Mass: 186.99709589
• SMILES: C(=S)(Nc1cnc(Cl)cc1)N
• Canonical SMILES: NC(=S)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C6H6ClN3S/c7-5-2-1-4(3-9-5)10-6(8)11/h1-3H,(H3,8,10,11)
• InChIKey: KQNRFXLAUHMUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyridin-3-yl)thiourea
• IUPAC Traditional name: 6-chloropyridin-3-ylthiourea
• Synonyms: N-(6-Chloro-3-pyridyl)thiourea; (6-chloropyridin-3-yl)thiourea

Database IDs

• MDL Number: MFCD15525455
• PubChem SID: 164324606
• PubChem CID: 47003394

CALCULATED PROPERTIES

• Acid pKa: 9.38171
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3737726
• LogD (pH = 7.4): 1.3695492
• Log P: 1.3738296
• Molar Refractivity: 51.2978 cm^3
• Polarizability: 18.90813 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184°C; 182 - 184°C
• Hydrophobicity(logP): 1.064

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97+%