4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline

C17H17ClN2S — CID 9153495

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline
SMILESCC1(C)N=C(SCc2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C17H17ClN2S/c1-17(2)19-15-6-4-3-5-14(15)16(20-17)21-11-12-7-9-13(18)10-8-12/h3-10,19H,11H2,1-2H3
InChIKeyWHGXDXCDMIYVTA-UHFFFAOYSA-N
MW316.86 g/mol
LogP5.18
Rot. Bonds2

About 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline

4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline (PubChem CID 9153495) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline
PubChem CID9153495
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline
SMILESCC1(C)N=C(SCc2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C17H17ClN2S/c1-17(2)19-15-6-4-3-5-14(15)16(20-17)21-11-12-7-9-13(18)10-8-12/h3-10,19H,11H2,1-2H3
InChIKeyWHGXDXCDMIYVTA-UHFFFAOYSA-N
XLogP5.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.86
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline (CID 9153495) is 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline is CC1(C)N=C(SCc2ccc(Cl)cc2)c2ccccc2N1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline?
The InChIKey is WHGXDXCDMIYVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-17(2)19-15-6-4-3-5-14(15)16(20-17)21-11-12-7-9-13(18)10-8-12/h3-10,19H,11H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline?
4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline has a molecular weight of 316.86 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethyl-1H-quinazoline is sourced from PubChem (CID 9153495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).