2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide

C19H18F3N3O2S — CID 57213144

IUPAC2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide
SMILESC=C(NOc1cccc(C(F)(F)F)c1)c1ccccc1C(=NOC)C(=S)NC
InChIInChI=1S/C19H18F3N3O2S/c1-12(24-27-14-8-6-7-13(11-14)19(20,21)22)15-9-4-5-10-16(15)17(25-26-3)18(28)23-2/h4-11,24H,1H2,2-3H3,(H,23,28)
InChIKeyNJPVQQUGLKVNCM-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.16
Rot. Bonds7

About 2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide

2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide (PubChem CID 57213144) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide
PubChem CID57213144
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide
SMILESC=C(NOc1cccc(C(F)(F)F)c1)c1ccccc1C(=NOC)C(=S)NC
InChIInChI=1S/C19H18F3N3O2S/c1-12(24-27-14-8-6-7-13(11-14)19(20,21)22)15-9-4-5-10-16(15)17(25-26-3)18(28)23-2/h4-11,24H,1H2,2-3H3,(H,23,28)
InChIKeyNJPVQQUGLKVNCM-UHFFFAOYSA-N
XLogP4.16
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-methyl-2-[2-[C-methyl-N-[3-(trifluoromethoxy)phenoxy]carbonimidoyl]phenyl]ethanethioamide
CID 54570606
2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]acetamide
CID 54152955
2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide
CID 57300176
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
N'-ethyl-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]ethanimidamide
CID 139653538
1-prop-1-en-2-yloxy-3-(trifluoromethyl)benzene
CID 67930269
N-methoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 56978932
(2E)-2-methoxyimino-N-methyl-2-[2-[(Z)-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]iminomethyl]phenyl]acetamide
CID 101019202
(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
CID 21338870
(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172919111
(E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide
CID 87589042
ditert-butyl-hydroxy-[3-(trifluoromethyl)phenoxy]silane
CID 135074693

Frequently Asked Questions

What is the IUPAC name of 2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide?
The IUPAC name of 2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide (CID 57213144) is 2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide?
The canonical SMILES for 2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide is C=C(NOc1cccc(C(F)(F)F)c1)c1ccccc1C(=NOC)C(=S)NC.
What is the InChIKey of 2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide?
The InChIKey is NJPVQQUGLKVNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-12(24-27-14-8-6-7-13(11-14)19(20,21)22)15-9-4-5-10-16(15)17(25-26-3)18(28)23-2/h4-11,24H,1H2,2-3H3,(H,23,28).
What are the key properties of 2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide?
2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide has a molecular weight of 409.43 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyimino-N-methyl-2-[2-[1-[[3-(trifluoromethyl)phenoxy]amino]ethenyl]phenyl]ethanethioamide is sourced from PubChem (CID 57213144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).