quinoline-2-carbothioamide

• ChemBase ID: 282156
• Molecular Formular: C10H8N2S
• Molecular Mass: 188.24892
• Monoisotopic Mass: 188.04081927
• SMILES: n1c(C(=S)N)ccc2c1cccc2
• Canonical SMILES: NC(=S)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C10H8N2S/c11-10(13)9-6-5-7-3-1-2-4-8(7)12-9/h1-6H,(H2,11,13)
• InChIKey: HDDAGABOUKEMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-2-carbothioamide
• IUPAC Traditional name: quinoline-2-carbothioamide
• Synonyms: quinoline-2-carbothioamide

Database IDs

• MDL Number: MFCD16883891
• PubChem SID: 180667687
• PubChem CID: 15859712

CALCULATED PROPERTIES

• Acid pKa: 14.354708
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2569075
• LogD (pH = 7.4): 2.2572563
• Log P: 2.2572606
• Molar Refractivity: 56.6766 cm^3
• Polarizability: 23.253942 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%