(3AS-cis)-1,3-Dibenzyltetrahydro-1H-thieno[3,4-D]imidazole-2,4-dione

Base Information

• Chemical Name: (3AS-cis)-1,3-Dibenzyltetrahydro-1H-thieno[3,4-D]imidazole-2,4-dione
• CAS No.: 28092-52-6
• Molecular Formula: C19H18 N2 O2 S
• Molecular Weight: 338.43
• Hs Code.: 2934999090
• European Community (EC) Number: 248-833-0
• DSSTox Substance ID: DTXSID90950828
• Nikkaji Number: J250.649A
• Mol file: 28092-52-6.mol

Synonyms:28092-52-6;(3AS-CIS)-1,3-DIBENZYLTETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOLE-2,4-DIONE;(3as,6ar)-1,3-dibenzyltetrahydro-1h-thieno[3,4-d]imidazole-2,4-dione;EINECS 248-833-0;(3aS,6aR)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione;cis-1,3-Dibenzylhexahydro-1H-thieno[3,4-d]imidazole-2,4-dione;(3AS-cis)-1,3-dibenzyltetrahydro-1H-thieno(3,4-d)imidazole-2,4-dione;33607-57-7;starbld0008313;SCHEMBL3088694;DTXSID90950828;1,3-dibenzyltetrahydro-1h-thieno[3,4-d]imidazole-2,4-dione;cis-1,3-dibenzyl-hexahydrothieno[-3,4-d]imidazole-2,4-dione;cis-1,3-dibenzyl-hexahydrothieno[3,4-d]imidazole-2,4-dione;(+)-cis-1,3-dibenzylhexahydrothieno[3,4-d]imidazole-2,4-dione;(3R)-3alpha,4alpha-(1,3-Dibenzylureylene)tetrahydrothiophene-5-one;(3aS,6aR)-1,3-dibenzyl-hexahydro-4H-thieno[3,4-d]imidazol-2,4-dione;(3aS,6aR)-1,3-dibenzylhexahydro-4H-thieno[3,4-d]imidazol-2,4-dione;(3aS-cis)-1,3-Dibenzyltetrahydro-1H-thieno[3,4-d]imidazol-2,4-dion;cis-(+/-)-Dihydro-1,3-bis(phenylmethyl)-1H-thieno[3,4-d]imidazole-2,4(3H,3aH)-dione

Chemical Property of (3AS-cis)-1,3-Dibenzyltetrahydro-1H-thieno[3,4-D]imidazole-2,4-dione

Chemical Property:

• Vapor Pressure: 2.24E-13mmHg at 25°C
• Melting Point: 125-126 °C(Solv: ethyl acetate (141-78-6))
• Boiling Point: 578.4°Cat760mmHg
• PKA: -1.31±0.20(Predicted)
• Flash Point: 303.6°C
• PSA: 65.92000
• Density: 1.331g/cm³
• LogP: 3.01080
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 338.10889899
• Heavy Atom Count: 24
• Complexity: 486

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2C(C(=O)S1)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4
• Isomeric SMILES: C1[C@H]2[C@@H](C(=O)S1)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4
• Use Description: (3aS-cis)-1,3-dibenzyltetrahydro-1H-thieno[3,4-d]imidazole-2,4-dione is a complex chemical compound with applications in various fields. In the pharmaceutical and medicinal chemistry sector, it may serve as a valuable intermediate for the synthesis of pharmaceutical drugs, potentially contributing to the development of novel medications with therapeutic applications. In the field of materials science, it can be employed as a building block for the creation of specialized materials, such as polymers or nanoparticles, with unique properties for applications ranging from electronics to catalysis. Additionally, in the realm of organic chemistry and chemical research, this compound could be used as a versatile starting material for the synthesis of complex organic molecules, aiding in the development of new chemical compounds with diverse applications. Its versatility as an intermediate, materials precursor, and building block underscores its significance in advancing pharmaceuticals, materials science, and chemical research in different fields.

Technology Process of (3AS-cis)-1,3-Dibenzyltetrahydro-1H-thieno[3,4-D]imidazole-2,4-dione

There total 53 articles about (3AS-cis)-1,3-Dibenzyltetrahydro-1H-thieno[3,4-D]imidazole-2,4-dione 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: 98.0%

(3aS,6aR)-1,3-dibenzyltetrahydro-1H-furo[3,4-d]imidazole-2,4-dione (28092-62-8) → (3aS,6aR)-1,3-dibenzyltetrahydro-1H-thieno[3,4-d]imidazole-2,4-dione (28092-52-6)

Guidance literature:

With ammonium xanthate; at 120 ℃; for 9h; Reagent/catalyst; Temperature; Inert atmosphere;

Reference yield: 93.0%

(4R,5R)-1,3-dibenzyl-5-(mercaptomethyl)imidazolidin-2-one-4-carboxylic acid (112878-95-2) → (3aS,6aR)-1,3-dibenzyltetrahydro-1H-thieno[3,4-d]imidazole-2,4-dione (28092-52-6)

Guidance literature:

With pyridine; dicyclohexyl-carbodiimide; trifluoroacetic acid; In chloroform; for 5h; Heating;

DOI:10.1016/j.tetlet.2004.07.034

Reference yield: 91.0%

(2S)-2-[(4R)-3-benzyl-2-oxathiazolidin-4-yl]-2-benzylaminoacetamide hydrochloride → (3aS,6aR)-1,3-dibenzyltetrahydro-1H-thieno[3,4-d]imidazole-2,4-dione (28092-52-6)

Guidance literature:

In N,N-dimethyl-formamide; at 120 ℃; for 5h;

DOI:10.1016/j.tetlet.2004.07.034 DOI:10.1002/chem.200400733

upstream raw materials:

(+/-)-1,3-dibenzyl-5c-formyl-2-oxo-imidazolidine-4r-carboxylic acid

6ξ-acetoxy-1,3-dibenzyl-(3ar,6ac)-tetrahydro-furo[3,4-d]imidazole-2,4-dione

(+/-)-(3aα,4α,6aα)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-4-hydroxy-1H-thieno<3,4-d>imidazol-2(3H)-one

(3aα,6aα)-1,3-dibenzylhexahydro-1H-thieno<3,4-d>imidazol-2(3H)-one

Downstream raw materials:

(3aR,6aS)-1,3-Dibenzyl-6-hydroxy-6-pentyl-tetrahydro-thieno[3,4-d]imidazol-2-one

ethyl 5-{(3aS,6aR)-1,3-dibenzyl-4-hydroxy-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}-pentanoate

ethyl (3aS,4Z,6aR)-5-[1,3-dibenzyl-2,3,3a,4,6,6a-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-5-ylidene]-pentanoate

(3aS,6aR)-1,3-dibenzyltetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one-4-ylidenepentane nitrile

Refernces

• 1、 Seki, Masahiko,Takahashi, Yusuke. "Practical Synthesis of (+)-Biotin Key Intermediate by Calcium Borohydride Reduction and Temperature-Dependent Purity Upgrade during Crystallization". . p. 1950 - 1959. Retrieved 2021/08/03.
• 2、 -. "Preparation method of sodium thioacetate and method for preparing thiolactone by using sodium thioacetate". Paragraph 0046; 0063-0084. . Retrieved 2020/12/05.