4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline

C15H11ClN2S2 — CID 1479841

IUPAC4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline
SMILESCSc1nc(Sc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C15H11ClN2S2/c1-19-15-17-13-5-3-2-4-12(13)14(18-15)20-11-8-6-10(16)7-9-11/h2-9H,1H3
InChIKeyPLOLPCILJMUBOB-UHFFFAOYSA-N
MW318.85 g/mol
LogP5.16
Rot. Bonds3

About 4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline

4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline (PubChem CID 1479841) has the molecular formula C15H11ClN2S2 and a molecular weight of 318.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline
PubChem CID1479841
Molecular FormulaC15H11ClN2S2
Molecular Weight318.85 g/mol
Exact Mass318.01
IUPAC Name4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline
SMILESCSc1nc(Sc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C15H11ClN2S2/c1-19-15-17-13-5-3-2-4-12(13)14(18-15)20-11-8-6-10(16)7-9-11/h2-9H,1H3
InChIKeyPLOLPCILJMUBOB-UHFFFAOYSA-N
XLogP5.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.85
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline (CID 1479841) is 4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline is CSc1nc(Sc2ccc(Cl)cc2)c2ccccc2n1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline?
The InChIKey is PLOLPCILJMUBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2S2/c1-19-15-17-13-5-3-2-4-12(13)14(18-15)20-11-8-6-10(16)7-9-11/h2-9H,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline?
4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline has a molecular weight of 318.85 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline is sourced from PubChem (CID 1479841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).