2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile

C18H17N4OS+ — CID 6935834

IUPAC2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESCCc1c(C#N)c(N)[nH+]c(SCC(=O)c2ccc(C)cc2)c1C#N
InChIInChI=1S/C18H16N4OS/c1-3-13-14(8-19)17(21)22-18(15(13)9-20)24-10-16(23)12-6-4-11(2)5-7-12/h4-7H,3,10H2,1-2H3,(H2,21,22)/p+1
InChIKeyKMHAILNWUHLBEA-UHFFFAOYSA-O
MW337.43 g/mol
LogP2.67
Rot. Bonds5

About 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile

2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile (PubChem CID 6935834) has the molecular formula C18H17N4OS+ and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
PubChem CID6935834
Molecular FormulaC18H17N4OS+
Molecular Weight337.43 g/mol
Exact Mass337.11
IUPAC Name2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESCCc1c(C#N)c(N)[nH+]c(SCC(=O)c2ccc(C)cc2)c1C#N
InChIInChI=1S/C18H16N4OS/c1-3-13-14(8-19)17(21)22-18(15(13)9-20)24-10-16(23)12-6-4-11(2)5-7-12/h4-7H,3,10H2,1-2H3,(H2,21,22)/p+1
InChIKeyKMHAILNWUHLBEA-UHFFFAOYSA-O
XLogP2.67
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6942584
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile
CID 6961526
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
2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 6954246
2-amino-4-ethyl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 780926
2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 4743021
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 4747408
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
CID 43225040
2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide
CID 7046390

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile (CID 6935834) is 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile is CCc1c(C#N)c(N)[nH+]c(SCC(=O)c2ccc(C)cc2)c1C#N.
What is the InChIKey of 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is KMHAILNWUHLBEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N4OS/c1-3-13-14(8-19)17(21)22-18(15(13)9-20)24-10-16(23)12-6-4-11(2)5-7-12/h4-7H,3,10H2,1-2H3,(H2,21,22)/p+1.
What are the key properties of 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile?
2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 337.43 g/mol, XLogP of 2.67, 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-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 6935834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).