(quinolin-5-yl)thiourea

• ChemBase ID: 60077
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: C(=S)(Nc1c2c(nccc2)ccc1)N
• Canonical SMILES: NC(=S)Nc1cccc2c1cccn2
• InChI: InChI=1S/C10H9N3S/c11-10(14)13-9-5-1-4-8-7(9)3-2-6-12-8/h1-6H,(H3,11,13,14)
• InChIKey: TUAOXEMLOUKHAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinolin-5-yl)thiourea
• IUPAC Traditional name: quinolin-5-ylthiourea
• Synonyms: 1-(quinolin-5-yl)thiourea; quinolin-5-ylthiourea; N-Quinolin-5-ylthiourea

Database IDs

• MDL Number: MFCD03305522
• PubChem SID: 162025818
• PubChem CID: 1471601

CALCULATED PROPERTIES

• Acid pKa: 9.414164
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8932486
• LogD (pH = 7.4): 1.9205446
• Log P: 1.9249349
• Molar Refractivity: 61.5099 cm^3
• Polarizability: 24.559284 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.361

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%