2-benzylsulfanyl-4,7-dimethylquinazoline

C17H16N2S — CID 750429

IUPAC2-benzylsulfanyl-4,7-dimethylquinazoline
SMILESCc1ccc2c(C)nc(SCc3ccccc3)nc2c1
InChIInChI=1S/C17H16N2S/c1-12-8-9-15-13(2)18-17(19-16(15)10-12)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyCMVOYJZHLDTESU-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.54
Rot. Bonds3

About 2-benzylsulfanyl-4,7-dimethylquinazoline

2-benzylsulfanyl-4,7-dimethylquinazoline (PubChem CID 750429) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-4,7-dimethylquinazoline.

Molecular Properties

Compound Name2-benzylsulfanyl-4,7-dimethylquinazoline
PubChem CID750429
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name2-benzylsulfanyl-4,7-dimethylquinazoline
SMILESCc1ccc2c(C)nc(SCc3ccccc3)nc2c1
InChIInChI=1S/C17H16N2S/c1-12-8-9-15-13(2)18-17(19-16(15)10-12)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyCMVOYJZHLDTESU-UHFFFAOYSA-N
XLogP4.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4,7-dimethylquinazoline?
The IUPAC name of 2-benzylsulfanyl-4,7-dimethylquinazoline (CID 750429) is 2-benzylsulfanyl-4,7-dimethylquinazoline.
What is the SMILES notation for 2-benzylsulfanyl-4,7-dimethylquinazoline?
The canonical SMILES for 2-benzylsulfanyl-4,7-dimethylquinazoline is Cc1ccc2c(C)nc(SCc3ccccc3)nc2c1.
What is the InChIKey of 2-benzylsulfanyl-4,7-dimethylquinazoline?
The InChIKey is CMVOYJZHLDTESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-12-8-9-15-13(2)18-17(19-16(15)10-12)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-4,7-dimethylquinazoline?
2-benzylsulfanyl-4,7-dimethylquinazoline has a molecular weight of 280.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4,7-dimethylquinazoline is sourced from PubChem (CID 750429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).