2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile

C15H13N4S+ — CID 7650037

IUPAC2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESCSc1[nH+]c(N)c(C#N)c(Cc2ccccc2)c1C#N
InChIInChI=1S/C15H12N4S/c1-20-15-13(9-17)11(12(8-16)14(18)19-15)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3,(H2,18,19)/p+1
InChIKeyNNCPEXHFFHXOFT-UHFFFAOYSA-O
MW281.36 g/mol
LogP2.14
Rot. Bonds3

About 2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile

2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile (PubChem CID 7650037) has the molecular formula C15H13N4S+ and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
PubChem CID7650037
Molecular FormulaC15H13N4S+
Molecular Weight281.36 g/mol
Exact Mass281.09
IUPAC Name2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESCSc1[nH+]c(N)c(C#N)c(Cc2ccccc2)c1C#N
InChIInChI=1S/C15H12N4S/c1-20-15-13(9-17)11(12(8-16)14(18)19-15)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3,(H2,18,19)/p+1
InChIKeyNNCPEXHFFHXOFT-UHFFFAOYSA-O
XLogP2.14
TPSA87.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(2-methylpropyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6991225
2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6942584
2-amino-4-(4-hydroxyphenyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 3603324
2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile
CID 6962416
3-amino-5-benzyl-6-phenylpyridazine-4-carbonitrile
CID 102492843
benzylbenzene;ethane;methanamine
CID 54117827
2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6935834
6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile
CID 13352866
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
1-amino-5-benzyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 71668583
5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile
CID 100762712
2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 72550789

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile (CID 7650037) is 2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile is CSc1[nH+]c(N)c(C#N)c(Cc2ccccc2)c1C#N.
What is the InChIKey of 2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is NNCPEXHFFHXOFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N4S/c1-20-15-13(9-17)11(12(8-16)14(18)19-15)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3,(H2,18,19)/p+1.
What are the key properties of 2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 7650037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).