2-(furan-2-yl)quinazoline-4-thiol

• ChemBase ID: 252629
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: n1c(nc2c(c1S)cccc2)c1occc1
• Canonical SMILES: Sc1nc(nc2c1cccc2)c1ccco1
• InChI: InChI=1S/C12H8N2OS/c16-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-15-10/h1-7H,(H,13,14,16)
• InChIKey: DRNQQXJMZSKYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)quinazoline-4-thiol
• IUPAC Traditional name: 2-(furan-2-yl)quinazoline-4-thiol
• Synonyms: 2-(2-furyl)quinazoline-4-thiol

Database IDs

• MDL Number: MFCD08444442
• PubChem SID: 164308539
• PubChem CID: 16227338

CALCULATED PROPERTIES

• Acid pKa: 7.7276936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5433552
• LogD (pH = 7.4): 3.3856585
• Log P: 3.5458272
• Molar Refractivity: 74.9258 cm^3
• Polarizability: 26.30008 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.449

Product Information

• Purity: 95%