N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H17N3O2S — CID 3903664

IUPACN-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCN(C)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C15H17N3O2S/c1-17(2)13-8-6-12(7-9-13)16-14(19)11-21-15-5-3-4-10-18(15)20/h3-10H,11H2,1-2H3,(H,16,19)
InChIKeyFHZDNVWCOPQVTL-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.12
Rot. Bonds5

About N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 3903664) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID3903664
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCN(C)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C15H17N3O2S/c1-17(2)13-8-6-12(7-9-13)16-14(19)11-21-15-5-3-4-10-18(15)20/h3-10H,11H2,1-2H3,(H,16,19)
InChIKeyFHZDNVWCOPQVTL-UHFFFAOYSA-N
XLogP2.12
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-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-methoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 28607344
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795633
N-[4-(dimethylamino)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 2964221
N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 8752896
N-(2,3-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341250
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47138005
N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2478019
N-[4-(dimethylamino)phenyl]-2-quinoxalin-2-ylsulfanylacetamide
CID 4054386

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 3903664) is N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CN(C)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is FHZDNVWCOPQVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-17(2)13-8-6-12(7-9-13)16-14(19)11-21-15-5-3-4-10-18(15)20/h3-10H,11H2,1-2H3,(H,16,19).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 303.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 3903664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).