N-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C14H11N3O2S — CID 2342459

IUPACN-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESN#Cc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C14H11N3O2S/c15-9-11-4-3-5-12(8-11)16-13(18)10-20-14-6-1-2-7-17(14)19/h1-8H,10H2,(H,16,18)
InChIKeyYICCNWREJKXIPL-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.92
Rot. Bonds4

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

N-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2342459) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2342459
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC NameN-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESN#Cc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C14H11N3O2S/c15-9-11-4-3-5-12(8-11)16-13(18)10-20-14-6-1-2-7-17(14)19/h1-8H,10H2,(H,16,18)
InChIKeyYICCNWREJKXIPL-UHFFFAOYSA-N
XLogP1.92
TPSA79.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-phenylthio-N-(3-pyridylmethyl)acetamide
CID 800469
ST4014630
CID 684061
2-[(3-Nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 2092437
N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341253
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
3-Nitro-4-pyridin-2-ylsulfanylbenzonitrile
CID 2805007
N-(4-phenylbutan-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 5060029
N-(1-cyanocyclohexyl)-2-pyridin-2-ylsulfanylacetamide
CID 8813525
4-[(pyridin-2-ylthio)methyl]quinolin-2(1H)-one
CID 713898

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2342459) is N-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is N#Cc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1.
What is the InChIKey of N-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is YICCNWREJKXIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c15-9-11-4-3-5-12(8-11)16-13(18)10-20-14-6-1-2-7-17(14)19/h1-8H,10H2,(H,16,18).
What are the key properties of N-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 285.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2342459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).