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

• ChemBase ID: 232776
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCN(CC)CC
• Canonical SMILES: CCN(CCn1c(S)nc2c(c1=O)cccc2)CC
• InChI: InChI=1S/C14H19N3OS/c1-3-16(4-2)9-10-17-13(18)11-7-5-6-8-12(11)15-14(17)19/h5-8H,3-4,9-10H2,1-2H3,(H,15,19)
• InChIKey: DJBWRHHTYXHWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04625532
• PubChem SID: 164288686
• PubChem CID: 852586

CALCULATED PROPERTIES

• Acid pKa: 6.637399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1117713
• LogD (pH = 7.4): 2.199686
• Log P: 2.229774
• Molar Refractivity: 83.0712 cm^3
• Polarizability: 30.638927 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.823

Product Information

• Purity: 95%