1-(3-Chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea (CED0066156)

Record Information

Version

1.0

Creation Date

2026-04-05 11:55:21 UTC

Update Date

2026-05-14 18:51:35 UTC

Accession Number

CHEM100765

Identification

Common Name

1-(3-Chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea

Class

Small Molecule

Description

1-(3-Chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea is an organic compound with the formula C18H24ClN3O2S and an average molecular weight of 381.92 g/mol. 1-(3-Chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea belongs to the n-phenylureas, a subclass of benzene and substituted derivatives within the organic compounds. Within the superclass of benzenoids, this compound is recorded to target the Gag-Pol polyprotein (gag-pol).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄ClN₃O₂S

Average Molecular Mass

381.920 g/mol

Monoisotopic Mass

381.128 g/mol

CAS Registry Number

564475-13-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CN(C)CC1=CC=C(CSCCNC(=O)NC2=CC=C(C)C(Cl)=C2)O1

InChI Identifier

InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)

InChI Key

WEYNBWVKOYCCQT-UHFFFAOYSA-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-000f-1900000000-f98cadb40ce8ec9cc29e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03ec-1493000000-99942dc99e9eb90c9a35	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-4940000000-63ab61873e8792a454b2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0096-9600000000-bcb5224d819a1e861fa1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000x-1942000000-68cdc8d8b0aae4b09814	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-3950000000-8a23031bef1476ad0195	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-3900000000-575bc26ea51ec86dd60a	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1354.0	Log mg/kg	[760:2400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
661	Umbrellas	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	34.6429
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	34.1758
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P12657	Mus musculus	Predicted (SEA)	0.700643
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	20.4743
Click to view 3D structure	Photosystem II protein D1	P06402	Marchantia polymorpha	Predicted (SEA)	6.07224
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	189.407
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34913	Humans	Predicted (SEA)	191.743
Click to view 3D structure	O-phosphoserine sulfhydrylase	P9WP53	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	41.2601
Click to view 3D structure	Threonine aspartase 1	Q9H6P5	Humans	Predicted (SEA)	4.04816
Click to view 3D structure	Histamine H2 receptor	P25021	Humans	Predicted (SEA)	330.47
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 7	P35236	Humans	Predicted (SEA)	165.352
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	2924.17
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	2173.71
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	2770.5
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	2387.71
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	2317.03
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	2567.0
Click to view 3D structure	Amine oxidase [flavin-containing] A	Q6Q2J0	Sus scrofa	Predicted (SEA)	37.6012
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	2253.97
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	2411.54
Click to view 3D structure	ALK tyrosine kinase receptor	Q9UM73	Humans	Predicted (SEA)	2224.0
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	2522.47
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	3012.61
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	3021.41
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	2381.95