3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one

C16H14N2OS — CID 696887

IUPAC3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1
InChIInChI=1S/C16H14N2OS/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)
InChIKeyQOJUHPLKZASWIX-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.30
Rot. Bonds3

About 3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 696887) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID696887
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1
InChIInChI=1S/C16H14N2OS/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)
InChIKeyQOJUHPLKZASWIX-UHFFFAOYSA-N
XLogP3.30
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Quinazolinedione
CID 64048
Ketanserin
CID 3822
Altanserin
CID 3033677
3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
CID 78766
2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
2-(4-Chlorophenyl)-1,2-dihydro-4(3H)-quinazolinone
CID 2807156
2-Mercapto-4(3H)-quinazolinone
CID 683940
Glycosmicine
CID 11788
Diacylglycerol Kinase Inhibitor Ii
CID 657356
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 696887) is 3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1.
What is the InChIKey of 3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is QOJUHPLKZASWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20).
What are the key properties of 3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 282.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 696887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).