2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial

C11H14F3NS — CID 123528785

IUPAC2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial
SMILESCC/C=C(/C=N/CC=S)\C=C(/C)C(F)(F)F
InChIInChI=1S/C11H14F3NS/c1-3-4-10(8-15-5-6-16)7-9(2)11(12,13)14/h4,6-8H,3,5H2,1-2H3/b9-7+,10-4+,15-8+
InChIKeyAZIDDQFVFABIQH-BTOIDKRISA-N
MW249.30 g/mol
LogP3.90
Rot. Bonds5

About 2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial

2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial (PubChem CID 123528785) has the molecular formula C11H14F3NS and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial.

Molecular Properties

Compound Name2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial
PubChem CID123528785
Molecular FormulaC11H14F3NS
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial
SMILESCC/C=C(/C=N/CC=S)\C=C(/C)C(F)(F)F
InChIInChI=1S/C11H14F3NS/c1-3-4-10(8-15-5-6-16)7-9(2)11(12,13)14/h4,6-8H,3,5H2,1-2H3/b9-7+,10-4+,15-8+
InChIKeyAZIDDQFVFABIQH-BTOIDKRISA-N
XLogP3.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,4-dimethyl-2-(trifluoromethyl)penta-2,4-dien-1-imine
CID 123408100
(E)-N-ethyl-4,4,4-trifluoro-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine
CID 134466405
(E)-4,4-difluoro-N,3-dimethyl-2-prop-1-en-2-ylpent-2-en-1-imine
CID 134466495
(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine
CID 134466502
(4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol
CID 142910752
(2E,4E)-N-ethyl-2-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine
CID 146667427
(3E,5E)-3,5-difluoro-N-methyl-2-methylidenehepta-3,5-dien-1-imine
CID 155306408
(E,2E)-2-ethylidene-5,5,5-trifluoro-N,4-dimethylpent-3-en-1-imine
CID 155373908
(2E)-N,4-dimethyl-2-(trifluoromethyl)penta-2,4-dien-1-imine
CID 162588287

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial?
The IUPAC name of 2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial (CID 123528785) is 2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial.
What is the SMILES notation for 2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial?
The canonical SMILES for 2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial is CC/C=C(/C=N/CC=S)\C=C(/C)C(F)(F)F.
What is the InChIKey of 2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial?
The InChIKey is AZIDDQFVFABIQH-BTOIDKRISA-N. The full InChI is InChI=1S/C11H14F3NS/c1-3-4-10(8-15-5-6-16)7-9(2)11(12,13)14/h4,6-8H,3,5H2,1-2H3/b9-7+,10-4+,15-8+.
What are the key properties of 2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial?
2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial has a molecular weight of 249.30 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial is sourced from PubChem (CID 123528785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).