2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide

C19H18F3N3O3S — CID 54570606

IUPAC2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide
SMILESCNC(=S)C(=NOC)c1ccccc1C(C)=NOc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O3S/c1-12(24-28-14-8-6-7-13(11-14)27-19(20,21)22)15-9-4-5-10-16(15)17(25-26-3)18(29)23-2/h4-11H,1-3H3,(H,23,29)
InChIKeyZWZGRFMOPLODLS-UHFFFAOYSA-N
MW425.43 g/mol
LogP4.29
Rot. Bonds7

About 2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide

2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide (PubChem CID 54570606) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide
PubChem CID54570606
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide
SMILESCNC(=S)C(=NOC)c1ccccc1C(C)=NOc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O3S/c1-12(24-28-14-8-6-7-13(11-14)27-19(20,21)22)15-9-4-5-10-16(15)17(25-26-3)18(29)23-2/h4-11H,1-3H3,(H,23,29)
InChIKeyZWZGRFMOPLODLS-UHFFFAOYSA-N
XLogP4.29
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]acetamide
CID 54152955
2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide
CID 57213144
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine
CID 157024503
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
(2E)-2-[2-[[(E)-1-[4-fluoro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024148
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
(2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane
CID 157023816
ethane;3-(trifluoromethoxy)phenol
CID 143201974
(Z)-1-(2-fluorophenyl)-N-methoxyethanimine
CID 18416418
N-methyl-2-[2-[3-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 46212144

Frequently Asked Questions

What is the IUPAC name of 2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide?
The IUPAC name of 2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide (CID 54570606) is 2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide?
The canonical SMILES for 2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide is CNC(=S)C(=NOC)c1ccccc1C(C)=NOc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide?
The InChIKey is ZWZGRFMOPLODLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-12(24-28-14-8-6-7-13(11-14)27-19(20,21)22)15-9-4-5-10-16(15)17(25-26-3)18(29)23-2/h4-11H,1-3H3,(H,23,29).
What are the key properties of 2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide?
2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide has a molecular weight of 425.43 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyimino-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide is sourced from PubChem (CID 54570606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).