3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one

C14H11N3OS — CID 3795361

IUPAC3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1ccncc1
InChIInChI=1S/C14H11N3OS/c18-13-11-3-1-2-4-12(11)16-14(19)17(13)9-10-5-7-15-8-6-10/h1-8H,9H2,(H,16,19)
InChIKeyYJXULEORSWLEAC-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.50
Rot. Bonds2

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

3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3795361) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3795361
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1ccncc1
InChIInChI=1S/C14H11N3OS/c18-13-11-3-1-2-4-12(11)16-14(19)17(13)9-10-5-7-15-8-6-10/h1-8H,9H2,(H,16,19)
InChIKeyYJXULEORSWLEAC-UHFFFAOYSA-N
XLogP2.50
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 60904360
3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 61059183
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 167511144
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 63296109
2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one
CID 56771563
3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
CID 177325632
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
CID 112803513
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 20755130
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 804985

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3795361) is 3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1Cc1ccncc1.
What is the InChIKey of 3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is YJXULEORSWLEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c18-13-11-3-1-2-4-12(11)16-14(19)17(13)9-10-5-7-15-8-6-10/h1-8H,9H2,(H,16,19).
What are the key properties of 3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 269.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3795361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).