2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione

C14H7Cl3N2S — CID 21242508

IUPAC2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione
SMILESS=c1c2ccccc2nc(Cl)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H7Cl3N2S/c15-8-5-6-12(10(16)7-8)19-13(20)9-3-1-2-4-11(9)18-14(19)17/h1-7H
InChIKeyNFEYQNRINXTSNQ-UHFFFAOYSA-N
MW341.65 g/mol
LogP5.72
Rot. Bonds1

About 2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione

2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione (PubChem CID 21242508) has the molecular formula C14H7Cl3N2S and a molecular weight of 341.65 g/mol. Its IUPAC name is 2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione.

Molecular Properties

Compound Name2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione
PubChem CID21242508
Molecular FormulaC14H7Cl3N2S
Molecular Weight341.65 g/mol
Exact Mass339.94
IUPAC Name2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione
SMILESS=c1c2ccccc2nc(Cl)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H7Cl3N2S/c15-8-5-6-12(10(16)7-8)19-13(20)9-3-1-2-4-11(9)18-14(19)17/h1-7H
InChIKeyNFEYQNRINXTSNQ-UHFFFAOYSA-N
XLogP5.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.65
LogP ≤ 55.72
H-Bond Donors ≤ 50
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 2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione?
The IUPAC name of 2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione (CID 21242508) is 2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione.
What is the SMILES notation for 2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione?
The canonical SMILES for 2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione is S=c1c2ccccc2nc(Cl)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione?
The InChIKey is NFEYQNRINXTSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3N2S/c15-8-5-6-12(10(16)7-8)19-13(20)9-3-1-2-4-11(9)18-14(19)17/h1-7H.
What are the key properties of 2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione?
2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione has a molecular weight of 341.65 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,4-dichlorophenyl)quinazoline-4-thione is sourced from PubChem (CID 21242508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).