N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide

C9H11N3O2S2 — CID 71480275

IUPACN-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCSC(=NNC(=O)c1ccc[n+]([O-])c1)SC
InChIInChI=1S/C9H11N3O2S2/c1-15-9(16-2)11-10-8(13)7-4-3-5-12(14)6-7/h3-6H,1-2H3,(H,10,13)
InChIKeyFMESYOKWHPDGHH-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.05
Rot. Bonds2

About N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide

N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 71480275) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID71480275
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC NameN-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCSC(=NNC(=O)c1ccc[n+]([O-])c1)SC
InChIInChI=1S/C9H11N3O2S2/c1-15-9(16-2)11-10-8(13)7-4-3-5-12(14)6-7/h3-6H,1-2H3,(H,10,13)
InChIKeyFMESYOKWHPDGHH-UHFFFAOYSA-N
XLogP1.05
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-1-oxidopyridin-1-ium-3-carbohydrazide
CID 95931565
N-[(E)-furan-2-ylmethylideneamino]-1-oxidopyridin-1-ium-3-carboxamide
CID 6899147
N-(3-hydroxy-2-pyridinyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 43036246
methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate
CID 169364205
1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium
CID 177451297
N-(2-ethoxyphenyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 47097031
N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 111485093
N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
CID 125143948
N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 50739996
2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate
CID 3345050
1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide
CID 31518553
1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone
CID 13096713

Frequently Asked Questions

What is the IUPAC name of N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide (CID 71480275) is N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide is CSC(=NNC(=O)c1ccc[n+]([O-])c1)SC.
What is the InChIKey of N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is FMESYOKWHPDGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S2/c1-15-9(16-2)11-10-8(13)7-4-3-5-12(14)6-7/h3-6H,1-2H3,(H,10,13).
What are the key properties of N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide?
N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 257.34 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 71480275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).