N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H16N2O2S — CID 2341261

IUPACN-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1C
InChIInChI=1S/C15H16N2O2S/c1-11-6-5-7-13(12(11)2)16-14(18)10-20-15-8-3-4-9-17(15)19/h3-9H,10H2,1-2H3,(H,16,18)
InChIKeyYMTBRDYJDARTOC-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.67
Rot. Bonds4

About N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2341261) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2341261
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1C
InChIInChI=1S/C15H16N2O2S/c1-11-6-5-7-13(12(11)2)16-14(18)10-20-15-8-3-4-9-17(15)19/h3-9H,10H2,1-2H3,(H,16,18)
InChIKeyYMTBRDYJDARTOC-UHFFFAOYSA-N
XLogP2.67
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ST4014630
CID 684061
1-(2,3-Dihydroindol-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 892299
2-[(3-Nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 2092437
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2341319
N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
CID 2342406
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2342408
N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413718
N-(4-phenylbutan-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 5060029
N-(2,3-dimethylphenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetamide
CID 7207341
4-[(pyridin-2-ylthio)methyl]quinolin-2(1H)-one
CID 713898
N'-[(E)-(3-nitrophenyl)methylidene]-2-(pyridin-2-ylsulfanyl)acetohydrazide
CID 6865978
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2341018

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2341261) is N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is Cc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is YMTBRDYJDARTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-11-6-5-7-13(12(11)2)16-14(18)10-20-15-8-3-4-9-17(15)19/h3-9H,10H2,1-2H3,(H,16,18).
What are the key properties of N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 288.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2341261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).