N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide

C14H14N2O2S — CID 2342383

IUPACN-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
SMILESCN(C(=O)CSc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C14H14N2O2S/c1-15(12-7-3-2-4-8-12)13(17)11-19-14-9-5-6-10-16(14)18/h2-10H,11H2,1H3
InChIKeyJQYBVADEUWAJCR-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.08
Rot. Bonds4

About N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide

N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide (PubChem CID 2342383) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
PubChem CID2342383
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC NameN-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
SMILESCN(C(=O)CSc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C14H14N2O2S/c1-15(12-7-3-2-4-8-12)13(17)11-19-14-9-5-6-10-16(14)18/h2-10H,11H2,1H3
InChIKeyJQYBVADEUWAJCR-UHFFFAOYSA-N
XLogP2.08
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
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

2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
CID 139068181
N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 78760670
N-methyl-N-phenyl-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 95899111
N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905
2-tert-butylsulfanyl-N-methyl-N-phenylacetamide
CID 23518875
2-(3-hydroxyphenyl)sulfanyl-N-methyl-N-phenylacetamide
CID 104590375
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 2341292
4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid
CID 104698113
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795593
1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride
CID 15165872
N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340603
2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 81222480

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide (CID 2342383) is N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide is CN(C(=O)CSc1cccc[n+]1[O-])c1ccccc1.
What is the InChIKey of N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide?
The InChIKey is JQYBVADEUWAJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-15(12-7-3-2-4-8-12)13(17)11-19-14-9-5-6-10-16(14)18/h2-10H,11H2,1H3.
What are the key properties of N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide?
N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide has a molecular weight of 274.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 2342383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).