(quinolin-6-yl)thiourea

• ChemBase ID: 41883
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: C(=S)(Nc1cc2c(nccc2)cc1)N
• Canonical SMILES: NC(=S)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C10H9N3S/c11-10(14)13-8-3-4-9-7(6-8)2-1-5-12-9/h1-6H,(H3,11,13,14)
• InChIKey: PNVSGRJLTPVPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinolin-6-yl)thiourea
• IUPAC Traditional name: quinolin-6-ylthiourea
• Synonyms: N-(6-Quinolinyl)thiourea; N-quinolin-6-ylthiourea

Database IDs

• CAS Number: 860621-04-1
• MDL Number: MFCD03305726
• PubChem SID: 162046646
• PubChem CID: 1480925

CALCULATED PROPERTIES

• Acid pKa: 9.525928
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8848245
• LogD (pH = 7.4): 1.9213268
• Log P: 1.9249349
• Molar Refractivity: 61.5099 cm^3
• Polarizability: 24.556784 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217 °C; 215-217°C
• Partition Coefficient: 1.364

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%