2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile

C12H15N4S+ — CID 6991225

IUPAC2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESCSc1[nH+]c(N)c(C#N)c(CC(C)C)c1C#N
InChIInChI=1S/C12H14N4S/c1-7(2)4-8-9(5-13)11(15)16-12(17-3)10(8)6-14/h7H,4H2,1-3H3,(H2,15,16)/p+1
InChIKeySTUCXNKVKNOPIW-UHFFFAOYSA-O
MW247.35 g/mol
LogP1.75
Rot. Bonds3

About 2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile

2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile (PubChem CID 6991225) has the molecular formula C12H15N4S+ and a molecular weight of 247.35 g/mol. Its IUPAC name is 2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
PubChem CID6991225
Molecular FormulaC12H15N4S+
Molecular Weight247.35 g/mol
Exact Mass247.10
IUPAC Name2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESCSc1[nH+]c(N)c(C#N)c(CC(C)C)c1C#N
InChIInChI=1S/C12H14N4S/c1-7(2)4-8-9(5-13)11(15)16-12(17-3)10(8)6-14/h7H,4H2,1-3H3,(H2,15,16)/p+1
InChIKeySTUCXNKVKNOPIW-UHFFFAOYSA-O
XLogP1.75
TPSA87.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile (CID 6991225) is 2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile is CSc1[nH+]c(N)c(C#N)c(CC(C)C)c1C#N.
What is the InChIKey of 2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is STUCXNKVKNOPIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N4S/c1-7(2)4-8-9(5-13)11(15)16-12(17-3)10(8)6-14/h7H,4H2,1-3H3,(H2,15,16)/p+1.
What are the key properties of 2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 247.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 6991225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).