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

• ChemBase ID: 43862
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)CC
• Canonical SMILES: CCn1c(=S)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C10H10N2OS/c1-2-12-9(13)7-5-3-4-6-8(7)11-10(12)14/h3-6H,2H2,1H3,(H,11,14)
• InChIKey: OCZQWRFOQPLYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13906-08-6
• MDL Number: MFCD00126093
• PubChem SID: 162048625
• PubChem CID: 707860

CALCULATED PROPERTIES

• Acid pKa: 5.399559
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5396006
• LogD (pH = 7.4): 1.6397917
• Log P: 2.8673012
• Molar Refractivity: 61.4123 cm^3
• Polarizability: 22.52418 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258 °C; 256-258°C

Safety Information

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

Product Information

• Purity: >95%