6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione

C15H10Cl2N2S — CID 15954372

IUPAC6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione
SMILESCc1nc2ccc(Cl)cc2c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H10Cl2N2S/c1-9-18-14-7-4-11(17)8-13(14)15(20)19(9)12-5-2-10(16)3-6-12/h2-8H,1H3
InChIKeyHKEHOAZEBHDZOC-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.37
Rot. Bonds1

About 6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione

6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione (PubChem CID 15954372) has the molecular formula C15H10Cl2N2S and a molecular weight of 321.23 g/mol. Its IUPAC name is 6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione.

Molecular Properties

Compound Name6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione
PubChem CID15954372
Molecular FormulaC15H10Cl2N2S
Molecular Weight321.23 g/mol
Exact Mass319.99
IUPAC Name6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione
SMILESCc1nc2ccc(Cl)cc2c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H10Cl2N2S/c1-9-18-14-7-4-11(17)8-13(14)15(20)19(9)12-5-2-10(16)3-6-12/h2-8H,1H3
InChIKeyHKEHOAZEBHDZOC-UHFFFAOYSA-N
XLogP5.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.37
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 6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione?
The IUPAC name of 6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione (CID 15954372) is 6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione.
What is the SMILES notation for 6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione?
The canonical SMILES for 6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione is Cc1nc2ccc(Cl)cc2c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione?
The InChIKey is HKEHOAZEBHDZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2S/c1-9-18-14-7-4-11(17)8-13(14)15(20)19(9)12-5-2-10(16)3-6-12/h2-8H,1H3.
What are the key properties of 6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione?
6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione has a molecular weight of 321.23 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-chlorophenyl)-2-methylquinazoline-4-thione is sourced from PubChem (CID 15954372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).