methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate

C11H14F3NS — CID 143563885

IUPACmethyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate
SMILESC=C/C(=C\C=C\C(=N\CC)SC)C(F)(F)F
InChIInChI=1S/C11H14F3NS/c1-4-9(11(12,13)14)7-6-8-10(16-3)15-5-2/h4,6-8H,1,5H2,2-3H3/b8-6+,9-7+,15-10-
InChIKeyNNOSJKDUBAXQNX-SWYYXVGYSA-N
MW249.30 g/mol
LogP4.00
Rot. Bonds4

About methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate

methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate (PubChem CID 143563885) has the molecular formula C11H14F3NS and a molecular weight of 249.30 g/mol. Its IUPAC name is methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate.

Molecular Properties

Compound Namemethyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate
PubChem CID143563885
Molecular FormulaC11H14F3NS
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Namemethyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate
SMILESC=C/C(=C\C=C\C(=N\CC)SC)C(F)(F)F
InChIInChI=1S/C11H14F3NS/c1-4-9(11(12,13)14)7-6-8-10(16-3)15-5-2/h4,6-8H,1,5H2,2-3H3/b8-6+,9-7+,15-10-
InChIKeyNNOSJKDUBAXQNX-SWYYXVGYSA-N
XLogP4.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate
CID 91235729

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate?
The IUPAC name of methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate (CID 143563885) is methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate.
What is the SMILES notation for methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate?
The canonical SMILES for methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate is C=C/C(=C\C=C\C(=N\CC)SC)C(F)(F)F.
What is the InChIKey of methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate?
The InChIKey is NNOSJKDUBAXQNX-SWYYXVGYSA-N. The full InChI is InChI=1S/C11H14F3NS/c1-4-9(11(12,13)14)7-6-8-10(16-3)15-5-2/h4,6-8H,1,5H2,2-3H3/b8-6+,9-7+,15-10-.
What are the key properties of methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate?
methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate has a molecular weight of 249.30 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate is sourced from PubChem (CID 143563885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).