(z)-3-amino-3-(4-aminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (CED0134531)

Record Information

Version

1.0

Creation Date

2026-08-19 13:57:50 UTC

Update Date

2026-08-19 13:57:50 UTC

SynCED ID

CED0134531

Secondary Accession Numbers

CHEM187258

Identification

Common Name

(z)-3-amino-3-(4-aminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

Class

Small Molecule

Description

(z)-3-amino-3-(4-aminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the formula C16H12F3N3S and an average molecular weight of 335.30 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂F₃N₃S

Average Molecular Mass

335.300 g/mol

Monoisotopic Mass

335.070 g/mol

CAS Registry Number

297744-39-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C16H12F3N3S/c17-16(18,19)14-4-2-1-3-12(14)13(9-20)15(22)23-11-7-5-10(21)6-8-11/h1-8H,21-22H2/b15-13+

InChI Key

JLOXTZFYJNCPIS-FYWRMAATSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
921.0 Log mg/kg [520:1600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs00745	Corn Oil	Agriculture & land management	PMC5934296

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 2	P36507	Humans	Predicted (SEA)	Prediction Confidence Score 0.367 Applicability Domain 1.0 Statistical Significance 0.0107 Supporting Reference Compounds 279 E-value 83.143
Click to view 3D structure	Mitogen-activated protein kinase 3	P27361	Humans	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 1.0 Statistical Significance 0.0101 Supporting Reference Compounds 195 E-value 78.5499
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 4	P45985	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 1.0 Statistical Significance 0.0099 Supporting Reference Compounds 113 E-value 77.3043
Click to view 3D structure	Transcription factor Jun	P05412	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 1.0 Statistical Significance 3.60e-04 Supporting Reference Compounds 18 E-value 2.80257
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.267 Low confidence Statistical Significance 0.7251 Supporting Reference Compounds 1130 E-value 5645.16
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.267 Low confidence Statistical Significance 0.7658 Supporting Reference Compounds 1245 E-value 5962.0
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 1	Q02750	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.333 Statistical Significance 0.4271 Supporting Reference Compounds 391 E-value 3325.33
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.229 Low confidence Statistical Significance 0.1193 Supporting Reference Compounds 146 E-value 928.975
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.227 Low confidence Statistical Significance 0.1442 Supporting Reference Compounds 119 E-value 1122.82
Click to view 3D structure	Stearoyl-CoA desaturase	O00767	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.281 Low confidence Statistical Significance 0.0358 Supporting Reference Compounds 16 E-value 278.934
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.286 Low confidence Statistical Significance 0.7689 Supporting Reference Compounds 967 E-value 5985.75
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.286 Low confidence Statistical Significance 0.745 Supporting Reference Compounds 714 E-value 5800.08
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.286 Low confidence Statistical Significance 0.763 Supporting Reference Compounds 735 E-value 5940.21
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.286 Low confidence Statistical Significance 0.7904 Supporting Reference Compounds 811 E-value 6152.97
Click to view 3D structure	Interleukin-1 receptor-associated kinase 4	Q9NWZ3	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.286 Low confidence Statistical Significance 0.7478 Supporting Reference Compounds 682 E-value 5821.56
Click to view 3D structure	Serine/threonine-protein kinase B-raf	P15056	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.333 Statistical Significance 0.5837 Supporting Reference Compounds 337 E-value 4544.21
Click to view 3D structure	Cell division cycle 7-related protein kinase	O00311	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.286 Low confidence Statistical Significance 0.6772 Supporting Reference Compounds 407 E-value 5272.1
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.216 Low confidence Statistical Significance 0.9418 Supporting Reference Compounds 1498 E-value 7331.68
Click to view 3D structure	Homeodomain-interacting protein kinase 2	Q9H2X6	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.286 Low confidence Statistical Significance 0.7386 Supporting Reference Compounds 505 E-value 5749.71
Click to view 3D structure	ATP-dependent Clp protease proteolytic subunit	Q5F914	Neisseria gonorrhoeae	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0149 Supporting Reference Compounds 1 E-value 115.995
Click to view 3D structure	Natural resistance-associated macrophage protein 1	P49279	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.197 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 1 E-value 17.5939
Click to view 3D structure	Retinol-binding protein 4	P02753	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.233 Low confidence Statistical Significance 0.0619 Supporting Reference Compounds 12 E-value 481.653
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.236 Low confidence Statistical Significance 0.8731 Supporting Reference Compounds 961 E-value 6797.02
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.236 Low confidence Statistical Significance 0.8519 Supporting Reference Compounds 733 E-value 6632.21
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.209 Low confidence Statistical Significance 0.9597 Supporting Reference Compounds 1538 E-value 7471.19