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

C14H9ClN2OS — CID 711618

IUPAC3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClN2OS/c15-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)16-14(17)19/h1-8H,(H,16,19)
InChIKeyFSBMFWYJFRHAIW-UHFFFAOYSA-N
MW288.76 g/mol
LogP3.70
Rot. Bonds1

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

3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 711618) has the molecular formula C14H9ClN2OS and a molecular weight of 288.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID711618
Molecular FormulaC14H9ClN2OS
Molecular Weight288.76 g/mol
Exact Mass288.01
IUPAC Name3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClN2OS/c15-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)16-14(17)19/h1-8H,(H,16,19)
InChIKeyFSBMFWYJFRHAIW-UHFFFAOYSA-N
XLogP3.70
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 711618) is 3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is FSBMFWYJFRHAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2OS/c15-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)16-14(17)19/h1-8H,(H,16,19).
What are the key properties of 3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 288.76 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 711618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).