Sulfate-ionophore I

Base Information

• Chemical Name: Sulfate-ionophore I
• CAS No.: 37042-63-0
• Molecular Formula: C₂₂H₂₂N₄S₂
• Molecular Weight: 406.575
• European Community (EC) Number: 634-864-0
• DSSTox Substance ID: DTXSID30403949
• Nikkaji Number: J921.377E
• Wikidata: Q82207860
• Mol file: 37042-63-0.mol

Synonyms:Sulfate-ionophore I;37042-63-0;1-phenyl-3-[[3-[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea;1,1'-(1,3-phenylenebis(methylene))bis(3-phenylthiourea);1,3-[Bis(3-phenylthioureidomethyl)]benzene;DTXSID30403949;AKOS000969417;Sulfate-ionophore I, Selectophore(TM), function tested

Chemical Property of Sulfate-ionophore I

Chemical Property:

• Melting Point: 178-182 °C
• PSA: 126.38000
• LogP: 5.62840
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 406.12858907
• Heavy Atom Count: 28
• Complexity: 445

Purity/Quality:

98%min ^*data from raw suppliers

Sulfate-ionophore I Selectophore ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(=S)NCC2=CC(=CC=C2)CNC(=S)NC3=CC=CC=C3

Technology Process of Sulfate-ionophore I

There total 5 articles about Sulfate-ionophore I 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: 9.0%

1,3-di(aminomethyl)benzene (1477-55-0) + phenyl isothiocyanate (103-72-0) → α,α'-bis(N'-phenylthioureylene)-m-xylene (37042-63-0)

Guidance literature:

In ethanol;

DOI:10.1016/S0040-4020(96)01094-0

Reference yield:

N,N'-(1,3-phenylenebismethylene)bisphthalimide (27199-63-9) → α,α'-bis(N'-phenylthioureylene)-m-xylene (37042-63-0)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous KOH-solution / Erhitzen des Reaktionsprodukts mit wss.Salzsaeure

With potassium hydroxide;

DOI:10.1155/S1024123X0000140X

Reference yield:

C22H22N4S2*Cl(1-) → α,α'-bis(N'-phenylthioureylene)-m-xylene (37042-63-0)

Guidance literature:

In dimethylsulfoxide-d6; Equilibrium constant;

DOI:10.1016/S0040-4020(96)01094-0

upstream raw materials:

1,3-di(aminomethyl)benzene

phenyl isothiocyanate

N,N'-(1,3-phenylenebismethylene)bisphthalimide

Refernces