2-(2-chlorophenyl)-3,4-dihydroquinazoline-4-thione

• ChemBase ID: 233882
• Molecular Formular: C14H9ClN2S
• Molecular Mass: 272.75266
• Monoisotopic Mass: 272.01749698
• SMILES: c1([nH]c(=S)c2c(n1)cccc2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1nc2ccccc2c(=S)[nH]1
• InChI: InChI=1S/C14H9ClN2S/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(18)17-13/h1-8H,(H,16,17,18)
• InChIKey: MEJJMAINUWVBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-3,4-dihydroquinazoline-4-thione
• IUPAC Traditional name: 2-(2-chlorophenyl)-3H-quinazoline-4-thione
• Synonyms: 2-(2-chlorophenyl)quinazoline-4(3H)-thione

Database IDs

• CAS Number: 18590-76-6
• MDL Number: MFCD06660495
• PubChem SID: 164289792
• PubChem CID: 4987901

CALCULATED PROPERTIES

• Acid pKa: 12.134232
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1215286
• LogD (pH = 7.4): 4.121522
• Log P: 4.121529
• Molar Refractivity: 80.8561 cm^3
• Polarizability: 29.814587 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.543

Product Information

• Purity: 95%