4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile

C14H13N3S — CID 819696

IUPAC4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2cccnc2)n1
InChIInChI=1S/C14H13N3S/c1-10-6-11(2)17-14(13(10)7-15)18-9-12-4-3-5-16-8-12/h3-6,8H,9H2,1-2H3
InChIKeyVVOXAOQSWMRYOX-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.26
Rot. Bonds3

About 4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile

4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile (PubChem CID 819696) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile
PubChem CID819696
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2cccnc2)n1
InChIInChI=1S/C14H13N3S/c1-10-6-11(2)17-14(13(10)7-15)18-9-12-4-3-5-16-8-12/h3-6,8H,9H2,1-2H3
InChIKeyVVOXAOQSWMRYOX-UHFFFAOYSA-N
XLogP3.26
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile (CID 819696) is 4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2cccnc2)n1.
What is the InChIKey of 4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is VVOXAOQSWMRYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-10-6-11(2)17-14(13(10)7-15)18-9-12-4-3-5-16-8-12/h3-6,8H,9H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile?
4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 819696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).