3-(phenylamino)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 242431
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: n1(c(nc2c(c1=O)cccc2)S)Nc1ccccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1Nc1ccccc1
• InChI: InChI=1S/C14H11N3OS/c18-13-11-8-4-5-9-12(11)15-14(19)17(13)16-10-6-2-1-3-7-10/h1-9,16H,(H,15,19)
• InChIKey: KJWKTRKFHNLVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(phenylamino)-2-sulfanylquinazolin-4-one
• Synonyms: 3-anilino-2-mercaptoquinazolin-4(3H)-one

Database IDs

• CAS Number: 5958-14-5
• MDL Number: MFCD04217094
• PubChem SID: 164298341
• PubChem CID: 976533

CALCULATED PROPERTIES

• Acid pKa: 6.4626713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8210514
• LogD (pH = 7.4): 3.0880315
• Log P: 3.862555
• Molar Refractivity: 80.3388 cm^3
• Polarizability: 28.794039 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.38

Product Information

• Purity: 95%