N-[[(benzoylcarbamothioylamino)carbamoylamino]carbamothioyl]benzamide

Base Information

• Chemical Name: N-[[(benzoylcarbamothioylamino)carbamoylamino]carbamothioyl]benzamide
• CAS No.: 33901-49-4
• Molecular Formula: C₁₇H₁₆N₆O₃S₂
• Molecular Weight: 416.484
• DSSTox Substance ID: DTXSID201201354
• Nikkaji Number: J2.385.749I
• Mol file: 33901-49-4.mol

Synonyms:N-{[2-({2-[(benzoylamino)carbothioyl]hydrazino}carbonyl)hydrazino]carbothioyl}benzamide;AE-484/32882018;ZRKUJBTYXZAUIF-UHFFFAOYSA-N;DTXSID201201354;N-[[(benzoylcarbamothioylamino)carbamoylamino]carbamothioyl]benzamide;2,2'-Bis[(benzoylamino)thioxomethyl]carbonic dihydrazide;2,2'-Carbonylbis[1-(benzoylaminocarbonothioyl)hydrazine];33901-49-4

Chemical Property of N-[[(benzoylcarbamothioylamino)carbamoylamino]carbamothioyl]benzamide

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 416.07253074
• Heavy Atom Count: 28
• Complexity: 554

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NNC(=O)NNC(=S)NC(=O)C2=CC=CC=C2

Technology Process of N-[[(benzoylcarbamothioylamino)carbamoylamino]carbamothioyl]benzamide

There total 2 articles about N-[[(benzoylcarbamothioylamino)carbamoylamino]carbamothioyl]benzamide 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:

carbonodihydrazide (497-18-7) + Benzoyl isothiocyanate (532-55-8) → C17H16N6O3S2 (33901-49-4)

Guidance literature:

In N,N-dimethyl-formamide;

DOI:10.1039/j39710002927

Reference yield:

benzoyl chloride (98-88-4) → C17H16N6O3S2 (33901-49-4)

Guidance literature:

Multi-step reaction with 2 steps

1: poly(ethylene glycol)-400 / CH₂Cl₂ / 2 h / 20 °C

2: CH₂Cl₂ / 4 h / 20 °C

With poly(ethylene glycol)-400; In dichloromethane;

DOI:10.1080/00397910600640164

Reference yield: 92.0%

C17H16N6O3S2 (33901-49-4) → C17H14N6O2S2

Guidance literature:

With acetic acid; for 8h; Heating;

DOI:10.1080/00397910600640164

upstream raw materials:

carbonodihydrazide

Benzoyl isothiocyanate

benzoyl chloride

Refernces