1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)-1,2-diphenylethyl)thiourea

Base Information

• Chemical Name: 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)-1,2-diphenylethyl)thiourea
• CAS No.: 834917-24-7
• Molecular Formula: C₂₅H₂₃F₆N₃S
• Molecular Weight: 511.534
• European Community (EC) Number: 824-312-9
• Nikkaji Number: J2.134.960G
• Wikidata: Q76421602
• Mol file: 834917-24-7.mol

Synonyms:834917-24-7;1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)-1,2-diphenylethyl)thiourea;N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea;1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea;N-[3,5-bis(trifluoroMethyl)phenyl]-N'-[(1R,2R)-2-(diMethylaMino)-1,2-diphenylethyl]-Thiourea;SCHEMBL17977230;C25H23F6N3S;KGAOVNMFMGIVJT-FGZHOGPDSA-N;MFCD28144739;AKOS030231471;AS-74461;CS-0091860;C76669;EN300-1721380;1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)-1,2-(diphenylethyl)thiourea;3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea

Chemical Property of 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)-1,2-diphenylethyl)thiourea

Chemical Property:

• Boiling Point: 485.8±55.0 °C(Predicted)
• PKA: 11.51±0.70(Predicted)
• PSA: 66.43000
• Density: 1.325±0.06 g/cm3(Predicted)
• LogP: 7.66620
• Storage Temp.: 2-8°C
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 511.15168789
• Heavy Atom Count: 35
• Complexity: 649

Purity/Quality:

97% ^*data from raw suppliers

1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)-1,2-diphenylethyl)thiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C(C1=CC=CC=C1)C(C2=CC=CC=C2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
• Isomeric SMILES: CN(C)[C@H](C1=CC=CC=C1)[C@@H](C2=CC=CC=C2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

Technology Process of 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)-1,2-diphenylethyl)thiourea

There total 5 articles about 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)-1,2-diphenylethyl)thiourea which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

3,5-bistrifluoromethylphenylisothiocyanate (23165-29-9) + (1R,2R)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine (320778-96-9) → 1-(3,5-bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)-1,2-diphenylethyl)thiourea (834917-24-7)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃; for 24h;

DOI:10.1021/jacs.0c11815

Reference yield:

isothiocyanato-3,5-bis(trifluoromethyl)benzene + N-((1R,2R)-2-Dimethylamino-1,2-diphenyl-ethyl)-acetamide → 1-(3,5-bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)-1,2-diphenylethyl)thiourea (834917-24-7)

Guidance literature:

N-((1R,2R)-2-Dimethylamino-1,2-diphenyl-ethyl)-acetamide; With hydrogenchloride; In ethanol; at 120 ℃; for 3h;

isothiocyanato-3,5-bis(trifluoromethyl)benzene; In tetrahydrofuran; for 1h; Inert atmosphere;

Reference yield:

(R,R)-1,2-diphenylethylenediamine (35132-20-8) → 1-(3,5-bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)-1,2-diphenylethyl)thiourea (834917-24-7)

Guidance literature:

Multi-step reaction with 4 steps

1: toluene-4-sulfonic acid / para-xylene / 3 h / Reflux

2: water / 12 h / Reflux

3: hydrazine hydrate / ethanol / 6 h / Reflux

4: tetrahydrofuran / 24 h / 0 - 20 °C

With hydrazine hydrate; toluene-4-sulfonic acid; In tetrahydrofuran; ethanol; para-xylene; water;

DOI:10.1021/jacs.0c11815

upstream raw materials:

3,5-bistrifluoromethylphenylisothiocyanate

(1R,2R)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine

(R,R)-1,2-diphenylethylenediamine

2-[(1R,2R)-2-amino-1,2-diphenylethyl]-2,3-dihydro-1H-isoindole-1,3-dione

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