1,3-Di-tert-butylthiourea

Base Information

• Chemical Name: 1,3-Di-tert-butylthiourea
• CAS No.: 4041-95-6
• Molecular Formula: C9H20N2S
• Molecular Weight: 188.337
• Hs Code.: 2930909090
• European Community (EC) Number: 223-732-4
• NSC Number: 47496
• DSSTox Substance ID: DTXSID80193424
• Nikkaji Number: J124.098F
• ChEMBL ID: CHEMBL1432925
• Mol file: 4041-95-6.mol

Synonyms:4041-95-6;1,3-Di-tert-butylthiourea;1,3-Di-tert-butyl-2-thiourea;N,N'-Di-tert-butylthiourea;1,3-ditert-butylthiourea;1,3-(Di-tert-butyl)thiourea;NSC47496;n,n'-di(tert-butyl)thiourea;Thiourea, N,N'-bis(1,1-dimethylethyl)-;MLS000736623;EINECS 223-732-4;Urea, 1,3-di-tert-butyl-2-thio-;AI3-24636;1,3-[di-tert-butyl]thiourea;N,N-DI-TERT-BUTYLTHIOUREA;bis[(tert-butyl)amino]methane-1-thione;di-tert-Butyl thiourea;N,N'-di(t-butyl)thiourea;SCHEMBL1276388;CHEMBL1432925;Urea,3-di-tert-butyl-2-thio-;LTMHEXFMSAISLN-UHFFFAOYSA-;DTXSID80193424;LTMHEXFMSAISLN-UHFFFAOYSA-N;HMS2885P08;MFCD00026272;NSC 47496;NSC-47496;STK399910;AKOS000313698;Thiourea,N'-bis(1,1-dimethylethyl)-;FS-4048;1,3-Bis(2-methyl-2-propanyl)thiourea;NCGC00246818-01;SMR000528222;CS-0207103;FT-0629432;A825094;W-106355;InChI=1/C9H20N2S/c1-8(2,3)10-7(12)11-9(4,5)6/h1-6H3,(H2,10,11,12)

Chemical Property of 1,3-Di-tert-butylthiourea

Chemical Property:

• Melting Point: 168 °C
• Boiling Point: 230.1 °C at 760 mmHg
• Flash Point: 93 °C
• PSA: 56.15000
• Density: 0.943 g/cm³
• LogP: 2.82930
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 188.13471982
• Heavy Atom Count: 12
• Complexity: 144

Purity/Quality:

99%, ^*data from raw suppliers

1,3-DI-TERT-BUTYL-2-THIOUREA Aldrich ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 22-36/37/39

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)NC(=S)NC(C)(C)C

Technology Process of 1,3-Di-tert-butylthiourea

There total 16 articles about 1,3-Di-tert-butylthiourea 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: 100.0%

carbon disulfide (75-15-0,12122-00-8) + tert-butylamine (75-64-9) → N,N-di-tert-butylthiourea (4041-95-6)

Guidance literature:

aluminum oxide; zinc(II) oxide; at 100 ℃; for 2h;

DOI:10.1021/jo981629b

Reference yield: 95.0%

tert-butyl isothiocyanate (590-42-1) + tert-butylamine (75-64-9) → N,N-di-tert-butylthiourea (4041-95-6)

Guidance literature:

In neat (no solvent); at 20 ℃; for 0.166667h; Schlenk technique; Green chemistry;

DOI:10.1002/ejoc.202100932

Reference yield: 86.0%

2,4-Bis-(4-bromo-phenyl)-1,3-di-tert-butyl-[1,3,2,4]diazadiarsetidine (125910-96-5) → N,N-di-tert-butylthiourea (4041-95-6) + C6H4AsBrS (131367-83-4)

Guidance literature:

With carbon disulfide;

upstream raw materials:

ethanol

tert-butyl isothiocyanate

tert-butylamine

1,3-di-tert-butyl-2,4-di-p-tolyl-1,3,2,4-diazadiarsetidine

Downstream raw materials:

tert-butyl isothiocyanate

1,3-di-tert-butylcarbodiimide

1-t-Butyl-2-phenyl-1,3-diaza-2-bora-cyclobutanthion-4

1,4-di-tert-butyl-2,2,3,3-tetramethyl-5-thio-1,4-diaza-2,3-digermolane

Refernces

• 1、 -. "Method of producing N,N'-ditertiary butyl dicarbodiimide by thiourea method". Paragraph 0026-0040. . Retrieved 2019/03/08.
• 2、 Jangale, Asha D.,Kumavat, Priyanka P.,Wagh, Yogesh B.,Tayade, Yogesh A.,Mahulikar, Pramod P.,Dalal, Dipak S.. "Green Process Development for the Synthesis of Aliphatic Symmetrical N,N ′-Disubstituted Thiourea Derivatives in Aqueous Medium". supporting information. p. 376 - 385. Retrieved 2015/10/29.