4-(pyridin-2-ylmethylsulfanyl)quinazoline

C14H11N3S — CID 3088564

IUPAC4-(pyridin-2-ylmethylsulfanyl)quinazoline
SMILESc1ccc(CSc2ncnc3ccccc23)nc1
InChIInChI=1S/C14H11N3S/c1-2-7-13-12(6-1)14(17-10-16-13)18-9-11-5-3-4-8-15-11/h1-8,10H,9H2
InChIKeyJJHWTLRXXMMLLF-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.32
Rot. Bonds3

About 4-(pyridin-2-ylmethylsulfanyl)quinazoline

4-(pyridin-2-ylmethylsulfanyl)quinazoline (PubChem CID 3088564) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethylsulfanyl)quinazoline.

Molecular Properties

Compound Name4-(pyridin-2-ylmethylsulfanyl)quinazoline
PubChem CID3088564
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name4-(pyridin-2-ylmethylsulfanyl)quinazoline
SMILESc1ccc(CSc2ncnc3ccccc23)nc1
InChIInChI=1S/C14H11N3S/c1-2-7-13-12(6-1)14(17-10-16-13)18-9-11-5-3-4-8-15-11/h1-8,10H,9H2
InChIKeyJJHWTLRXXMMLLF-UHFFFAOYSA-N
XLogP3.32
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethylsulfanyl)quinazoline?
The IUPAC name of 4-(pyridin-2-ylmethylsulfanyl)quinazoline (CID 3088564) is 4-(pyridin-2-ylmethylsulfanyl)quinazoline.
What is the SMILES notation for 4-(pyridin-2-ylmethylsulfanyl)quinazoline?
The canonical SMILES for 4-(pyridin-2-ylmethylsulfanyl)quinazoline is c1ccc(CSc2ncnc3ccccc23)nc1.
What is the InChIKey of 4-(pyridin-2-ylmethylsulfanyl)quinazoline?
The InChIKey is JJHWTLRXXMMLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c1-2-7-13-12(6-1)14(17-10-16-13)18-9-11-5-3-4-8-15-11/h1-8,10H,9H2.
What are the key properties of 4-(pyridin-2-ylmethylsulfanyl)quinazoline?
4-(pyridin-2-ylmethylsulfanyl)quinazoline has a molecular weight of 253.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethylsulfanyl)quinazoline is sourced from PubChem (CID 3088564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).