quinazoline-4-thiol

• ChemBase ID: 113140
• Molecular Formular: C8H6N2S
• Molecular Mass: 162.21164
• Monoisotopic Mass: 162.0251692
• SMILES: c12c(ncnc1cccc2)S
• Canonical SMILES: Sc1ncnc2c1cccc2
• InChI: InChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
• InChIKey: TWWNPUZQYVWXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazoline-4-thiol
• IUPAC Traditional name: 4-quinazolinethiol
• Synonyms: Quinazoline-4-thiol

Database IDs

• CAS Number: 3337-86-8
• MDL Number: MFCD00091877
• PubChem SID: 162097705
• PubChem CID: 736090

CALCULATED PROPERTIES

• Acid pKa: 7.7533255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1103895
• LogD (pH = 7.4): 1.9605331
• Log P: 2.1127272
• Molar Refractivity: 47.1238 cm^3
• Polarizability: 19.152159 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Partition Coefficient: 1.856
• Hydrophobicity(logP): 2.072

Product Information

• Purity: 95%; 95+%