2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

C16H18N2O2S — CID 2341259

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2cccc[n+]2[O-])c(C)c1
InChIInChI=1S/C16H18N2O2S/c1-11-8-12(2)16(13(3)9-11)17-14(19)10-21-15-6-4-5-7-18(15)20/h4-9H,10H2,1-3H3,(H,17,19)
InChIKeyDXEQFNXJFPMZRB-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.98
Rot. Bonds4

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 2341259) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID2341259
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2cccc[n+]2[O-])c(C)c1
InChIInChI=1S/C16H18N2O2S/c1-11-8-12(2)16(13(3)9-11)17-14(19)10-21-15-6-4-5-7-18(15)20/h4-9H,10H2,1-3H3,(H,17,19)
InChIKeyDXEQFNXJFPMZRB-UHFFFAOYSA-N
XLogP2.98
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.98
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-[(4-Nitrobenzyl)sulfanyl]pyridine
CID 677063
N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-2-(pyridin-2-ylsulfanyl)acetohydrazide
CID 6867577
ST4014630
CID 684061
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
4-[(pyridin-2-ylthio)methyl]quinolin-2(1H)-one
CID 713898
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2341018
N-(3,5-dimethylphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 9976097
N-naphthalen-1-yl-2-pyridin-2-ylsulfanylacetamide
CID 2169373

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (CID 2341259) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2cccc[n+]2[O-])c(C)c1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is DXEQFNXJFPMZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-8-12(2)16(13(3)9-11)17-14(19)10-21-15-6-4-5-7-18(15)20/h4-9H,10H2,1-3H3,(H,17,19).
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 302.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 2341259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).