3-benzyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 44283
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• Canonical SMILES: S=c1[nH]c2ccccc2c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(19)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)
• InChIKey: PSPZHJCIFHRWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 3-benzyl-2-sulfanylidene-1H-quinazolin-4-one
• Synonyms: 3-Benzyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone; 3-Benzyl-2-thioxo-2,3-dihydro-1H-quinazolin-4-one

Database IDs

• CAS Number: 13906-05-3
• MDL Number: MFCD00125914
• PubChem SID: 162049046
• PubChem CID: 674526

CALCULATED PROPERTIES

• Acid pKa: 5.4018025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9083831
• LogD (pH = 7.4): 3.00781
• Log P: 4.2349663
• Molar Refractivity: 81.2763 cm^3
• Polarizability: 30.290121 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 250 °C; >250°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%