(quinolin-3-yl)thiourea

• ChemBase ID: 284646
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: C(=S)(Nc1cc2c(nc1)cccc2)N
• Canonical SMILES: NC(=S)Nc1cnc2c(c1)cccc2
• InChI: InChI=1S/C10H9N3S/c11-10(14)13-8-5-7-3-1-2-4-9(7)12-6-8/h1-6H,(H3,11,13,14)
• InChIKey: FWHWMBUEPKVKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinolin-3-yl)thiourea
• IUPAC Traditional name: quinolin-3-ylthiourea
• Synonyms: (quinolin-3-yl)thiourea

Database IDs

• MDL Number: MFCD01568686
• PubChem SID: 180670177
• PubChem CID: 1480927

CALCULATED PROPERTIES

• Acid pKa: 9.433842
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9187806
• LogD (pH = 7.4): 1.9210583
• Log P: 1.9249349
• Molar Refractivity: 61.5099 cm^3
• Polarizability: 24.558054 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.604

Product Information

• Purity: 95%