3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one

C13H9N3OS — CID 2725832

IUPAC3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1cccnc1
InChIInChI=1S/C13H9N3OS/c17-12-10-5-1-2-6-11(10)15-13(18)16(12)9-4-3-7-14-8-9/h1-8H,(H,15,18)
InChIKeyRVKDBLWQYGIZDA-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.44
Rot. Bonds1

About 3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one

3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 2725832) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID2725832
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1cccnc1
InChIInChI=1S/C13H9N3OS/c17-12-10-5-1-2-6-11(10)15-13(18)16(12)9-4-3-7-14-8-9/h1-8H,(H,15,18)
InChIKeyRVKDBLWQYGIZDA-UHFFFAOYSA-N
XLogP2.44
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one (CID 2725832) is 3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1-c1cccnc1.
What is the InChIKey of 3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is RVKDBLWQYGIZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c17-12-10-5-1-2-6-11(10)15-13(18)16(12)9-4-3-7-14-8-9/h1-8H,(H,15,18).
What are the key properties of 3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one?
3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 255.30 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 2725832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).