6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline

C18H15ClN2S — CID 46934392

IUPAC6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline
SMILESC=CCSc1nc(-c2ccc(C)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C18H15ClN2S/c1-3-10-22-18-15-11-14(19)8-9-16(15)20-17(21-18)13-6-4-12(2)5-7-13/h3-9,11H,1,10H2,2H3
InChIKeyVKGTZVHKPMLTLX-UHFFFAOYSA-N
MW326.85 g/mol
LogP5.54
Rot. Bonds4

About 6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline

6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline (PubChem CID 46934392) has the molecular formula C18H15ClN2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline.

Molecular Properties

Compound Name6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline
PubChem CID46934392
Molecular FormulaC18H15ClN2S
Molecular Weight326.85 g/mol
Exact Mass326.06
IUPAC Name6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline
SMILESC=CCSc1nc(-c2ccc(C)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C18H15ClN2S/c1-3-10-22-18-15-11-14(19)8-9-16(15)20-17(21-18)13-6-4-12(2)5-7-13/h3-9,11H,1,10H2,2H3
InChIKeyVKGTZVHKPMLTLX-UHFFFAOYSA-N
XLogP5.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.85
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline?
The IUPAC name of 6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline (CID 46934392) is 6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline.
What is the SMILES notation for 6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline?
The canonical SMILES for 6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline is C=CCSc1nc(-c2ccc(C)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline?
The InChIKey is VKGTZVHKPMLTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2S/c1-3-10-22-18-15-11-14(19)8-9-16(15)20-17(21-18)13-6-4-12(2)5-7-13/h3-9,11H,1,10H2,2H3.
What are the key properties of 6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline?
6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline has a molecular weight of 326.85 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylphenyl)-4-prop-2-enylsulfanylquinazoline is sourced from PubChem (CID 46934392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).