2-(3-chlorophenyl)-1H-quinazoline-4-thione

C14H9ClN2S — CID 51107857

IUPAC2-(3-chlorophenyl)-1H-quinazoline-4-thione
SMILESS=c1nc(-c2cccc(Cl)c2)[nH]c2ccccc12
InChIInChI=1S/C14H9ClN2S/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(18)17-13/h1-8H,(H,16,17,18)
InChIKeyNLBIXFWQRRPYON-UHFFFAOYSA-N
MW272.76 g/mol
LogP4.61
Rot. Bonds1

About 2-(3-chlorophenyl)-1H-quinazoline-4-thione

2-(3-chlorophenyl)-1H-quinazoline-4-thione (PubChem CID 51107857) has the molecular formula C14H9ClN2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1H-quinazoline-4-thione
PubChem CID51107857
Molecular FormulaC14H9ClN2S
Molecular Weight272.76 g/mol
Exact Mass272.02
IUPAC Name2-(3-chlorophenyl)-1H-quinazoline-4-thione
SMILESS=c1nc(-c2cccc(Cl)c2)[nH]c2ccccc12
InChIInChI=1S/C14H9ClN2S/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(18)17-13/h1-8H,(H,16,17,18)
InChIKeyNLBIXFWQRRPYON-UHFFFAOYSA-N
XLogP4.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3-chlorophenyl)-1H-quinazoline-4-thione?
The IUPAC name of 2-(3-chlorophenyl)-1H-quinazoline-4-thione (CID 51107857) is 2-(3-chlorophenyl)-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(3-chlorophenyl)-1H-quinazoline-4-thione?
The canonical SMILES for 2-(3-chlorophenyl)-1H-quinazoline-4-thione is S=c1nc(-c2cccc(Cl)c2)[nH]c2ccccc12.
What is the InChIKey of 2-(3-chlorophenyl)-1H-quinazoline-4-thione?
The InChIKey is NLBIXFWQRRPYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2S/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(18)17-13/h1-8H,(H,16,17,18).
What are the key properties of 2-(3-chlorophenyl)-1H-quinazoline-4-thione?
2-(3-chlorophenyl)-1H-quinazoline-4-thione has a molecular weight of 272.76 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1H-quinazoline-4-thione is sourced from PubChem (CID 51107857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).