5-(1-Methylpropyl)-3-phenyl-2-thioxoimidazolidin-4-one

Base Information

• Chemical Name: 5-(1-Methylpropyl)-3-phenyl-2-thioxoimidazolidin-4-one
• CAS No.: 5066-94-4
• Molecular Formula: C13H16 N2 O S
• Molecular Weight: 248.349
• Hs Code.: 2933990090
• European Community (EC) Number: 225-771-2
• NSC Number: 96423
• DSSTox Substance ID: DTXSID40964899
• Nikkaji Number: J203.275I
• Mol file: 5066-94-4.mol

Synonyms:5066-94-4;PTH-isoleucine;PTH-DL-Isoleucine;Phenylthiohydantoin-isoleucine;5-(1-Methylpropyl)-3-phenyl-2-thioxoimidazolidin-4-one;5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one;EINECS 225-771-2;4-Imidazolidinone, 5-(1-methylpropyl)-3-phenyl-2-thioxo-;NSC96423;DTXSID40964899;Phenylthiohydantoin-isoleucine (contains PTH-alloisoleucine);MFCD00057213;NSC 96423;NSC-96423;5-sec-Butyl-3-phenyl-2-thiohydantoin;AKOS000637309;CS-0367010;FT-0635528;P0365;D91953;5-sec-butyl-3-phenyl-2-thioxoimidazolidin-4-one;A828233;SR-01000313865;5-(Sec-butyl)-3-phenyl-2-thioxoimidazolidin-4-one;SR-01000313865-1;5-butan-2-yl-3-phenyl-2-sulfanylidene-4-imidazolidinone;5-(butan-2-yl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;5-(Butan-2-yl)-3-phenyl-2-sulfanyl-3,5-dihydro-4H-imidazol-4-one

Chemical Property of 5-(1-Methylpropyl)-3-phenyl-2-thioxoimidazolidin-4-one

Chemical Property:

• Vapor Pressure: 0.000102mmHg at 25°C
• Melting Point: 182 °C
• Refractive Index: 24 ° (C=1, EtOH)
• Boiling Point: 337.8oC at 760 mmHg
• Flash Point: 158.1oC
• PSA: 64.43000
• Density: 1.21g/cm3
• LogP: 2.71620
• Storage Temp.: −20°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 248.09833431
• Heavy Atom Count: 17
• Complexity: 313

Purity/Quality:

98%,99%, ^*data from raw suppliers

Phenylthiohydantoin-isoleucine (contains PTH-alloisoleucine) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(C)C1C(=O)N(C(=S)N1)C2=CC=CC=C2

Technology Process of 5-(1-Methylpropyl)-3-phenyl-2-thioxoimidazolidin-4-one

There total 2 articles about 5-(1-Methylpropyl)-3-phenyl-2-thioxoimidazolidin-4-one 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:

→ D,L-isoleucine N-phenylthiohydantoin (5066-94-4)

Guidance literature:

C6H5-N=CS, 1) L-Isoleucin, wss. Dioxan, Na2CO3, unter N2 (40gradC) - Kond., 2) konz. HCl, unter N2 (40gradC);

DOI:10.1002/hlca.19630460440

Reference yield:

L-isoleucine (73-32-5,959215-79-3,18875-42-8) + phenyl isothiocyanate (103-72-0) → 5-sec-butyl-3-phenyl-2-thioxo-imidazolidin-4-one (5066-94-4,29583-07-1,31364-85-9,65165-82-4,66792-10-7,110169-70-5)

Guidance literature:

With pyridine; sodium hydroxide; Erhitzen des Reaktionsprodukts mit wss.HCl;

DOI:10.1093/sw/47.4.345

upstream raw materials:

L-isoleucine

phenyl isothiocyanate