N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C21H20N2O2S2 — CID 7795633

IUPACN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)CSc3cccc[n+]3[O-])cc2)c1
InChIInChI=1S/C21H20N2O2S2/c1-15-6-7-16(2)19(13-15)27-18-10-8-17(9-11-18)22-20(24)14-26-21-5-3-4-12-23(21)25/h3-13H,14H2,1-2H3,(H,22,24)
InChIKeyIFHDPLUXJQYISV-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.82
Rot. Bonds6

About N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 7795633) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID7795633
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC NameN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)CSc3cccc[n+]3[O-])cc2)c1
InChIInChI=1S/C21H20N2O2S2/c1-15-6-7-16(2)19(13-15)27-18-10-8-17(9-11-18)22-20(24)14-26-21-5-3-4-12-23(21)25/h3-13H,14H2,1-2H3,(H,22,24)
InChIKeyIFHDPLUXJQYISV-UHFFFAOYSA-N
XLogP4.82
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.82
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

N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2383035
N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340603
N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3903664
N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide
CID 9288749
propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
CID 7795426
N-(4-methyl-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5123456
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24584517
2-cyclopentylsulfanyl-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
CID 7825723
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7518835
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47138005
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7757122

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 7795633) is N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is Cc1ccc(C)c(Sc2ccc(NC(=O)CSc3cccc[n+]3[O-])cc2)c1.
What is the InChIKey of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is IFHDPLUXJQYISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-15-6-7-16(2)19(13-15)27-18-10-8-17(9-11-18)22-20(24)14-26-21-5-3-4-12-23(21)25/h3-13H,14H2,1-2H3,(H,22,24).
What are the key properties of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 396.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 7795633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).