2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile

C19H19N4OS+ — CID 6961526

IUPAC2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile
SMILESCCc1c(C#N)c(N)[nH+]c(SCC(=O)c2ccc(C)cc2C)c1C#N
InChIInChI=1S/C19H18N4OS/c1-4-13-15(8-20)18(22)23-19(16(13)9-21)25-10-17(24)14-6-5-11(2)7-12(14)3/h5-7H,4,10H2,1-3H3,(H2,22,23)/p+1
InChIKeyWOABMGZAIIESDU-UHFFFAOYSA-O
MW351.46 g/mol
LogP2.98
Rot. Bonds5

About 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile

2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile (PubChem CID 6961526) has the molecular formula C19H19N4OS+ and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile
PubChem CID6961526
Molecular FormulaC19H19N4OS+
Molecular Weight351.46 g/mol
Exact Mass351.13
IUPAC Name2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile
SMILESCCc1c(C#N)c(N)[nH+]c(SCC(=O)c2ccc(C)cc2C)c1C#N
InChIInChI=1S/C19H18N4OS/c1-4-13-15(8-20)18(22)23-19(16(13)9-21)25-10-17(24)14-6-5-11(2)7-12(14)3/h5-7H,4,10H2,1-3H3,(H2,22,23)/p+1
InChIKeyWOABMGZAIIESDU-UHFFFAOYSA-O
XLogP2.98
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile with MolForge

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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-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6942584
ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 53297538
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740016
2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739527
2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 6954246
1-(2,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735673
1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone
CID 55225547
2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883543
methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate
CID 43414147
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
CID 43225040
2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile
CID 7310372

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile (CID 6961526) is 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile is CCc1c(C#N)c(N)[nH+]c(SCC(=O)c2ccc(C)cc2C)c1C#N.
What is the InChIKey of 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is WOABMGZAIIESDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N4OS/c1-4-13-15(8-20)18(22)23-19(16(13)9-21)25-10-17(24)14-6-5-11(2)7-12(14)3/h5-7H,4,10H2,1-3H3,(H2,22,23)/p+1.
What are the key properties of 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile?
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 351.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 6961526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).