methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate

C17H15F3N4O4S — CID 70441771

IUPACmethyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate
SMILESCCNC(=O)N=C(SC)c1cc(Oc2ccc(C(F)(F)F)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N4O4S/c1-3-21-16(25)23-15(29-2)12-8-11(5-6-13(12)24(26)27)28-14-7-4-10(9-22-14)17(18,19)20/h4-9H,3H2,1-2H3,(H,21,25)
InChIKeyYKHYCIRFIINUEG-UHFFFAOYSA-N
MW428.39 g/mol
LogP4.64
Rot. Bonds5

About methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate

methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate (PubChem CID 70441771) has the molecular formula C17H15F3N4O4S and a molecular weight of 428.39 g/mol. Its IUPAC name is methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate
PubChem CID70441771
Molecular FormulaC17H15F3N4O4S
Molecular Weight428.39 g/mol
Exact Mass428.08
IUPAC Namemethyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate
SMILESCCNC(=O)N=C(SC)c1cc(Oc2ccc(C(F)(F)F)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N4O4S/c1-3-21-16(25)23-15(29-2)12-8-11(5-6-13(12)24(26)27)28-14-7-4-10(9-22-14)17(18,19)20/h4-9H,3H2,1-2H3,(H,21,25)
InChIKeyYKHYCIRFIINUEG-UHFFFAOYSA-N
XLogP4.64
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate
CID 70440955
N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 126694851
2-(4-methoxy-3-nitrophenoxy)-5-(trifluoromethyl)pyridine
CID 166073857
2-[4-[(5-nitro-2-pyridinyl)oxy]phenoxy]-5-(trifluoromethyl)pyridine
CID 2741453
methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate
CID 70451793
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate
CID 88622919
methyl N-(methylcarbamoyl)-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]benzenecarboximidate
CID 88666154
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24531729
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 54593529

Frequently Asked Questions

What is the IUPAC name of methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate?
The IUPAC name of methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate (CID 70441771) is methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate.
What is the SMILES notation for methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate?
The canonical SMILES for methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate is CCNC(=O)N=C(SC)c1cc(Oc2ccc(C(F)(F)F)cn2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate?
The InChIKey is YKHYCIRFIINUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4S/c1-3-21-16(25)23-15(29-2)12-8-11(5-6-13(12)24(26)27)28-14-7-4-10(9-22-14)17(18,19)20/h4-9H,3H2,1-2H3,(H,21,25).
What are the key properties of methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate?
methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate has a molecular weight of 428.39 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate is sourced from PubChem (CID 70441771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).