2-cyclopropylquinazoline-4-thiol

• ChemBase ID: 252619
• Molecular Formular: C11H10N2S
• Molecular Mass: 202.2755
• Monoisotopic Mass: 202.05646933
• SMILES: n1c(nc2c(c1S)cccc2)C1CC1
• Canonical SMILES: Sc1nc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C11H10N2S/c14-11-8-3-1-2-4-9(8)12-10(13-11)7-5-6-7/h1-4,7H,5-6H2,(H,12,13,14)
• InChIKey: ATFIUEQKSVGHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylquinazoline-4-thiol
• IUPAC Traditional name: 2-cyclopropylquinazoline-4-thiol
• Synonyms: 2-cyclopropylquinazoline-4-thiol

Database IDs

• MDL Number: MFCD03825835
• PubChem SID: 164308529
• PubChem CID: 977351

CALCULATED PROPERTIES

• Acid pKa: 7.889934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.36034
• LogD (pH = 7.4): 3.2452962
• Log P: 3.3620887
• Molar Refractivity: 59.1474 cm^3
• Polarizability: 23.866653 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.908

Product Information

• Purity: 95%