6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione

C16H13ClN2S — CID 15954510

IUPAC6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione
SMILESCc1ccc(-n2c(C)nc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C16H13ClN2S/c1-10-3-6-13(7-4-10)19-11(2)18-15-8-5-12(17)9-14(15)16(19)20/h3-9H,1-2H3
InChIKeyWUXVJPXBFHUHKX-UHFFFAOYSA-N
MW300.81 g/mol
LogP5.03
Rot. Bonds1

About 6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione

6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione (PubChem CID 15954510) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione.

Molecular Properties

Compound Name6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione
PubChem CID15954510
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione
SMILESCc1ccc(-n2c(C)nc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C16H13ClN2S/c1-10-3-6-13(7-4-10)19-11(2)18-15-8-5-12(17)9-14(15)16(19)20/h3-9H,1-2H3
InChIKeyWUXVJPXBFHUHKX-UHFFFAOYSA-N
XLogP5.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.81
LogP ≤ 55.03
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-2-methyl-3-(4-methylphenyl)quinazoline-4-thione?
The IUPAC name of 6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione (CID 15954510) is 6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione.
What is the SMILES notation for 6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione?
The canonical SMILES for 6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione is Cc1ccc(-n2c(C)nc3ccc(Cl)cc3c2=S)cc1.
What is the InChIKey of 6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione?
The InChIKey is WUXVJPXBFHUHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c1-10-3-6-13(7-4-10)19-11(2)18-15-8-5-12(17)9-14(15)16(19)20/h3-9H,1-2H3.
What are the key properties of 6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione?
6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione has a molecular weight of 300.81 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-(4-methylphenyl)quinazoline-4-thione is sourced from PubChem (CID 15954510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).