N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H16N2O2S — CID 2478019

IUPACN-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1ccc(CNC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C15H16N2O2S/c1-12-5-7-13(8-6-12)10-16-14(18)11-20-15-4-2-3-9-17(15)19/h2-9H,10-11H2,1H3,(H,16,18)
InChIKeyWXPUMKVDZXPGHB-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.04
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2478019) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2478019
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1ccc(CNC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C15H16N2O2S/c1-12-5-7-13(8-6-12)10-16-14(18)11-20-15-4-2-3-9-17(15)19/h2-9H,10-11H2,1H3,(H,16,18)
InChIKeyWXPUMKVDZXPGHB-UHFFFAOYSA-N
XLogP2.04
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.04
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

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 2341292
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795374
2-(2-amino-3-methylphenyl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 79129764
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2341663
2-(2,5-dichlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 2536420
N-[(4-methoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 28607344
2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 53073932
N-[(4-methylphenyl)methyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2967319
2-methyl-N-[4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]propanamide
CID 51332839
4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide
CID 2437190
N-(2,3-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341250
N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2478019) is N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is Cc1ccc(CNC(=O)CSc2cccc[n+]2[O-])cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is WXPUMKVDZXPGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-12-5-7-13(8-6-12)10-16-14(18)11-20-15-4-2-3-9-17(15)19/h2-9H,10-11H2,1H3,(H,16,18).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 288.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2478019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).