4-(phenylamino)-1,2-dihydroquinazoline-2-thione

• ChemBase ID: 240721
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: n1c(c2c([nH]c1=S)cccc2)Nc1ccccc1
• Canonical SMILES: S=c1nc(Nc2ccccc2)c2c([nH]1)cccc2
• InChI: InChI=1S/C14H11N3S/c18-14-16-12-9-5-4-8-11(12)13(17-14)15-10-6-2-1-3-7-10/h1-9H,(H2,15,16,17,18)
• InChIKey: ADLSBRLSQMUINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylamino)-1,2-dihydroquinazoline-2-thione
• IUPAC Traditional name: 4-(phenylamino)-1H-quinazoline-2-thione
• Synonyms: 4-anilinoquinazoline-2(1H)-thione

Database IDs

• CAS Number: 35696-83-4
• MDL Number: MFCD02651193
• PubChem SID: 164296631
• PubChem CID: 866371

CALCULATED PROPERTIES

• Acid pKa: 8.301523
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4379685
• LogD (pH = 7.4): 3.3899992
• Log P: 3.4386199
• Molar Refractivity: 80.0792 cm^3
• Polarizability: 29.345087 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%