3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one

C15H10N2O2S — CID 4771217

IUPAC3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccccc1)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C15H10N2O2S/c18-13(10-6-2-1-3-7-10)17-14(19)11-8-4-5-9-12(11)16-15(17)20/h1-9H,(H,16,20)
InChIKeyUGCDDPUWMJHGQJ-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.75
Rot. Bonds1

About 3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one

3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771217) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771217
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccccc1)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C15H10N2O2S/c18-13(10-6-2-1-3-7-10)17-14(19)11-8-4-5-9-12(11)16-15(17)20/h1-9H,(H,16,20)
InChIKeyUGCDDPUWMJHGQJ-UHFFFAOYSA-N
XLogP2.75
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.75
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-benzoyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one (CID 4771217) is 3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccccc1)n1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is UGCDDPUWMJHGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c18-13(10-6-2-1-3-7-10)17-14(19)11-8-4-5-9-12(11)16-15(17)20/h1-9H,(H,16,20).
What are the key properties of 3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one?
3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 282.32 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).