6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione

C15H11ClN2S — CID 46934248

IUPAC6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione
SMILESCc1ccc(-c2nc(=S)c3cc(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C15H11ClN2S/c1-9-2-4-10(5-3-9)14-17-13-7-6-11(16)8-12(13)15(19)18-14/h2-8H,1H3,(H,17,18,19)
InChIKeyJREOBWJMPMKWQP-UHFFFAOYSA-N
MW286.79 g/mol
LogP4.92
Rot. Bonds1

About 6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione

6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione (PubChem CID 46934248) has the molecular formula C15H11ClN2S and a molecular weight of 286.79 g/mol. Its IUPAC name is 6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione.

Molecular Properties

Compound Name6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione
PubChem CID46934248
Molecular FormulaC15H11ClN2S
Molecular Weight286.79 g/mol
Exact Mass286.03
IUPAC Name6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione
SMILESCc1ccc(-c2nc(=S)c3cc(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C15H11ClN2S/c1-9-2-4-10(5-3-9)14-17-13-7-6-11(16)8-12(13)15(19)18-14/h2-8H,1H3,(H,17,18,19)
InChIKeyJREOBWJMPMKWQP-UHFFFAOYSA-N
XLogP4.92
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 54.92
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 6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione?
The IUPAC name of 6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione (CID 46934248) is 6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione.
What is the SMILES notation for 6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione?
The canonical SMILES for 6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione is Cc1ccc(-c2nc(=S)c3cc(Cl)ccc3[nH]2)cc1.
What is the InChIKey of 6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione?
The InChIKey is JREOBWJMPMKWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2S/c1-9-2-4-10(5-3-9)14-17-13-7-6-11(16)8-12(13)15(19)18-14/h2-8H,1H3,(H,17,18,19).
What are the key properties of 6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione?
6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione has a molecular weight of 286.79 g/mol, XLogP of 4.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylphenyl)-1H-quinazoline-4-thione is sourced from PubChem (CID 46934248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).