2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile

C17H15N4OS+ — CID 6942584

IUPAC2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESCCc1c(C#N)c(N)[nH+]c(SCC(=O)c2ccccc2)c1C#N
InChIInChI=1S/C17H14N4OS/c1-2-12-13(8-18)16(20)21-17(14(12)9-19)23-10-15(22)11-6-4-3-5-7-11/h3-7H,2,10H2,1H3,(H2,20,21)/p+1
InChIKeyLNWWAWFKMDMSKA-UHFFFAOYSA-O
MW323.40 g/mol
LogP2.36
Rot. Bonds5

About 2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile

2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile (PubChem CID 6942584) has the molecular formula C17H15N4OS+ and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
PubChem CID6942584
Molecular FormulaC17H15N4OS+
Molecular Weight323.40 g/mol
Exact Mass323.10
IUPAC Name2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESCCc1c(C#N)c(N)[nH+]c(SCC(=O)c2ccccc2)c1C#N
InChIInChI=1S/C17H14N4OS/c1-2-12-13(8-18)16(20)21-17(14(12)9-19)23-10-15(22)11-6-4-3-5-7-11/h3-7H,2,10H2,1H3,(H2,20,21)/p+1
InChIKeyLNWWAWFKMDMSKA-UHFFFAOYSA-O
XLogP2.36
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6935834
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile
CID 6961526
2-amino-4-ethyl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 780926
2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 4743021
2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile
CID 7310372
2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile
CID 6961883
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 4747408
2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone
CID 4744333
5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile
CID 20979027
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile
CID 134103620
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile (CID 6942584) is 2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile is CCc1c(C#N)c(N)[nH+]c(SCC(=O)c2ccccc2)c1C#N.
What is the InChIKey of 2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is LNWWAWFKMDMSKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N4OS/c1-2-12-13(8-18)16(20)21-17(14(12)9-19)23-10-15(22)11-6-4-3-5-7-11/h3-7H,2,10H2,1H3,(H2,20,21)/p+1.
What are the key properties of 2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 323.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 6942584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).