3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile

C13H11N3OS — CID 82813947

IUPAC3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile
SMILESCSc1ccc(Oc2nccc(C#N)c2N)cc1
InChIInChI=1S/C13H11N3OS/c1-18-11-4-2-10(3-5-11)17-13-12(15)9(8-14)6-7-16-13/h2-7H,15H2,1H3
InChIKeyPDLWPBSPXBWFGO-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.05
Rot. Bonds3

About 3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile

3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile (PubChem CID 82813947) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile
PubChem CID82813947
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile
SMILESCSc1ccc(Oc2nccc(C#N)c2N)cc1
InChIInChI=1S/C13H11N3OS/c1-18-11-4-2-10(3-5-11)17-13-12(15)9(8-14)6-7-16-13/h2-7H,15H2,1H3
InChIKeyPDLWPBSPXBWFGO-UHFFFAOYSA-N
XLogP3.05
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile?
The IUPAC name of 3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile (CID 82813947) is 3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile.
What is the SMILES notation for 3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile?
The canonical SMILES for 3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile is CSc1ccc(Oc2nccc(C#N)c2N)cc1.
What is the InChIKey of 3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile?
The InChIKey is PDLWPBSPXBWFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-18-11-4-2-10(3-5-11)17-13-12(15)9(8-14)6-7-16-13/h2-7H,15H2,1H3.
What are the key properties of 3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile?
3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile has a molecular weight of 257.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylsulfanylphenoxy)pyridine-4-carbonitrile is sourced from PubChem (CID 82813947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).