3-[2-(dimethylamino)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 236396
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCN(C)C
• Canonical SMILES: CN(CCn1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C12H15N3OS/c1-14(2)7-8-15-11(16)9-5-3-4-6-10(9)13-12(15)17/h3-6H,7-8H2,1-2H3,(H,13,17)
• InChIKey: GQCRCQLETCLZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-[2-(dimethylamino)ethyl]-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04614836
• PubChem SID: 164292306
• PubChem CID: 866387

CALCULATED PROPERTIES

• Acid pKa: 6.5686126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46688327
• LogD (pH = 7.4): 1.4862112
• Log P: 1.4664147
• Molar Refractivity: 73.574 cm^3
• Polarizability: 26.956514 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%