[methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide

C10H10F3N3O2S — CID 72696792

IUPAC[methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESCC(c1ccc(C(F)(F)F)[n+]([O-])c1)S(C)(=O)=NC#N
InChIInChI=1S/C10H10F3N3O2S/c1-7(19(2,18)15-6-14)8-3-4-9(10(11,12)13)16(17)5-8/h3-5,7H,1-2H3
InChIKeyYCEFLRALSJQMIL-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.98
Rot. Bonds2

About [methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide

[methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 72696792) has the molecular formula C10H10F3N3O2S and a molecular weight of 293.27 g/mol. Its IUPAC name is [methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide
PubChem CID72696792
Molecular FormulaC10H10F3N3O2S
Molecular Weight293.27 g/mol
Exact Mass293.04
IUPAC Name[methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESCC(c1ccc(C(F)(F)F)[n+]([O-])c1)S(C)(=O)=NC#N
InChIInChI=1S/C10H10F3N3O2S/c1-7(19(2,18)15-6-14)8-3-4-9(10(11,12)13)16(17)5-8/h3-5,7H,1-2H3
InChIKeyYCEFLRALSJQMIL-UHFFFAOYSA-N
XLogP1.98
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[[(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
CID 158337114
[methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide
CID 163715806
[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[2-(6-chloro-3-pyridinyl)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 159594411
[[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 59265949
[1-(5-fluoro-6-methylsulfanyl-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 24990068
[methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide
CID 58183120
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
CID 71624428
4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide
CID 46917302
6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 46196074
2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide
CID 87752855
1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 167348188
1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium
CID 91802255

Frequently Asked Questions

What is the IUPAC name of [methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide (CID 72696792) is [methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide is CC(c1ccc(C(F)(F)F)[n+]([O-])c1)S(C)(=O)=NC#N.
What is the InChIKey of [methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is YCEFLRALSJQMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2S/c1-7(19(2,18)15-6-14)8-3-4-9(10(11,12)13)16(17)5-8/h3-5,7H,1-2H3.
What are the key properties of [methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide?
[methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 293.27 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 72696792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).