4-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)benzonitrile

• ChemBase ID: 252222
• Molecular Formular: C15H9N3OS
• Molecular Mass: 279.31646
• Monoisotopic Mass: 279.04663292
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H9N3OS/c16-9-10-5-7-11(8-6-10)18-14(19)12-3-1-2-4-13(12)17-15(18)20/h1-8H,(H,17,20)
• InChIKey: KXWOFDJBZRJMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)benzonitrile
• IUPAC Traditional name: 4-(4-oxo-2-sulfanylquinazolin-3-yl)benzonitrile
• Synonyms: 4-(2-mercapto-4-oxoquinazolin-3(4H)-yl)benzonitrile

Database IDs

• MDL Number: MFCD08444232
• PubChem SID: 164308132
• PubChem CID: 16227129

CALCULATED PROPERTIES

• Acid pKa: 5.8227916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3437364
• LogD (pH = 7.4): 2.4798198
• Log P: 3.4980826
• Molar Refractivity: 81.0541 cm^3
• Polarizability: 29.668324 Å^3
• Polar Surface Area: 56.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%