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

• ChemBase ID: 43656
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: n1(c(=S)[nH]c2c(c1=O)c(ccc2)C)c1ccccc1
• Canonical SMILES: S=c1[nH]c2cccc(c2c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C15H12N2OS/c1-10-6-5-9-12-13(10)14(18)17(15(19)16-12)11-7-3-2-4-8-11/h2-9H,1H3,(H,16,19)
• InChIKey: IFCHTXWAPAEDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 5-methyl-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
• Synonyms: 2,3-Dihydro-5-methyl-3-phenyl-2-thioxo-1H-quinazolin-4-one; 5-Methyl-3-phenyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone

Database IDs

• CAS Number: 117106-06-6
• MDL Number: MFCD08689695
• PubChem SID: 162048419
• PubChem CID: 14575142

CALCULATED PROPERTIES

• Acid pKa: 8.136837
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.030922
• LogD (pH = 7.4): 3.9627266
• Log P: 4.031873
• Molar Refractivity: 81.4825 cm^3
• Polarizability: 30.402576 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 306 - 307 °C; 306-307°C

Safety Information

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

Product Information

• Purity: >95%