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

• ChemBase ID: 44208
• Molecular Formular: C14H10N2OS
• Molecular Mass: 254.307
• Monoisotopic Mass: 254.05138395
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)c1ccccc1
• Canonical SMILES: S=c1[nH]c2ccccc2c(=O)n1c1ccccc1
• InChI: InChI=1S/C14H10N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)
• InChIKey: CRGOYNYLYMPGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
• Synonyms: 3-Phenyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone; 4-Oxo-3-phenyl-1,2,3,4-tetrahydro-2-thioxoquinazoline; 2,3-Dihydro-3-phenyl-2-thioxoquinazolin-4(1H)-one

Database IDs

• CAS Number: 18741-24-7
• MDL Number: MFCD00023895
• PubChem SID: 162048971
• PubChem CID: 680914

CALCULATED PROPERTIES

• Acid pKa: 8.14777
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5175242
• LogD (pH = 7.4): 3.450883
• Log P: 3.5184517
• Molar Refractivity: 76.4413 cm^3
• Polarizability: 28.635283 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 314 °C; 313-314°C

Safety Information

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

Product Information

• Purity: >95%