N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide

C9H10F3N3O3S — CID 59218591

IUPACN-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide
SMILESCC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=N[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O3S/c1-6(19(2,18)14-15(16)17)7-3-4-8(13-5-7)9(10,11)12/h3-6H,1-2H3
InChIKeyTZUAPQRKXXEVQO-UHFFFAOYSA-N
MW297.26 g/mol
LogP2.45
Rot. Bonds3

About N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide

N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide (PubChem CID 59218591) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide.

Molecular Properties

Compound NameN-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide
PubChem CID59218591
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC NameN-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide
SMILESCC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=N[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O3S/c1-6(19(2,18)14-15(16)17)7-3-4-8(13-5-7)9(10,11)12/h3-6H,1-2H3
InChIKeyTZUAPQRKXXEVQO-UHFFFAOYSA-N
XLogP2.45
TPSA85.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Sulfoxaflor
CID 16723172
Methyl sulfoxaflor
CID 76313006
[Methyl-oxo-[2-[6-(trifluoromethyl)pyridin-3-yl]propan-2-yl]-lambda6-sulfanylidene]cyanamide
CID 76327436
[[(1S)-1-fluoro-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 76313005
[[6-[Chloro(difluoro)methyl]-3-pyridinyl]methyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 76320229
[1-[6-(1,1-Difluorobut-3-enyl)-3-pyridinyl]ethyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 76320230
[Ethyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-lambda6-sulfanylidene]cyanamide
CID 76334702
[1-[6-(1,1-Difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 122177268
N-[Methyloxido[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda4-sulfanylidene]urea
CID 57853481
(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonyl fluoride
CID 141490815
[methyl-oxo-[(1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfanylidene]cyanamide
CID 89261003
[Methyl-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-oxo-lambda6-sulfanylidene]cyanamide
CID 76334703

Frequently Asked Questions

What is the IUPAC name of N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide?
The IUPAC name of N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide (CID 59218591) is N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide.
What is the SMILES notation for N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide?
The canonical SMILES for N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide is CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=N[N+](=O)[O-].
What is the InChIKey of N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide?
The InChIKey is TZUAPQRKXXEVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c1-6(19(2,18)14-15(16)17)7-3-4-8(13-5-7)9(10,11)12/h3-6H,1-2H3.
What are the key properties of N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide?
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide has a molecular weight of 297.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]nitramide is sourced from PubChem (CID 59218591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).