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

• ChemBase ID: 113321
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)C
• Canonical SMILES: Cn1c(=S)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C9H8N2OS/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)
• InChIKey: NVINMHFLRZHVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 3-methyl-2-sulfanylidene-1H-quinazolin-4-one
• Synonyms: 3-Methyl-2-thioxo-2,3-dihydro-1H-quinazolin-4-one

Database IDs

• CAS Number: 1705-09-5
• MDL Number: MFCD00265973
• PubChem SID: 162098368
• PubChem CID: 747056

CALCULATED PROPERTIES

• Acid pKa: 5.446289
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2055998
• LogD (pH = 7.4): 1.2906587
• Log P: 2.5104933
• Molar Refractivity: 56.6637 cm^3
• Polarizability: 20.681992 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.977

Product Information

• Purity: 95+%