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

C15H15FN2O2S — CID 78760670

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C15H15FN2O2S/c1-17(10-12-5-7-13(16)8-6-12)14(19)11-21-15-4-2-3-9-18(15)20/h2-9H,10-11H2,1H3
InChIKeyJHRJSPULCJOJAZ-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.21
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 78760670) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID78760670
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C15H15FN2O2S/c1-17(10-12-5-7-13(16)8-6-12)14(19)11-21-15-4-2-3-9-18(15)20/h2-9H,10-11H2,1H3
InChIKeyJHRJSPULCJOJAZ-UHFFFAOYSA-N
XLogP2.21
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.21
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

N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 78760669
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CID 46815747
3-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 39242618
2-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 78771203
N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide
CID 97068861
N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60559272
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604549
N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 8663313
N-benzyl-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 112760111
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9474863
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 84602700
N-benzyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2531105

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 78760670) is N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CN(Cc1ccc(F)cc1)C(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is JHRJSPULCJOJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-17(10-12-5-7-13(16)8-6-12)14(19)11-21-15-4-2-3-9-18(15)20/h2-9H,10-11H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 306.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 78760670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).