N-tert-Butylmethanethioamide

Base Information

• Chemical Name: N-tert-Butylmethanethioamide
• CAS No.: 20278-31-3
• Molecular Formula: C5H11NS
• Molecular Weight: 117.215
• DSSTox Substance ID: DTXSID20494886
• Nikkaji Number: J2.740.281J
• Mol file: 20278-31-3.mol

Synonyms:20278-31-3;N-tert-Butylmethanethioamide;SCHEMBL270999;SCHEMBL15223127;SCHEMBL19474223;SCHEMBL22866861;DTXSID20494886;AKOS006349324

Chemical Property of N-tert-Butylmethanethioamide

Chemical Property:

• Melting Point: 124-125 °C
• Boiling Point: 135.8±23.0 °C(Predicted)
• PSA: 51.16000
• Density: 0.936±0.06 g/cm3(Predicted)
• LogP: 1.74300
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 117.06122053
• Heavy Atom Count: 7
• Complexity: 63

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)NC=S

Technology Process of N-tert-Butylmethanethioamide

There total 3 articles about N-tert-Butylmethanethioamide 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: 77.0%

C23H23NO5S (1158966-28-9) + aniline (62-53-3) → N-tert-butylmethanethioamide (20278-31-3) + (S)-allyl 4-(((9H-fluoren-9-yl)methoxy)carbonylamino)-5-oxo-5-(phenylamino)pentanoate (1185984-31-9)

Guidance literature:

With tert-butylisonitrile; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1021/ja906005j

Reference yield: 63.0%

thiobenzoic acid (98-91-9) + tert-butylisonitrile (119072-55-8,7188-38-7) + ortho-bromobenzaldehyde (6630-33-7) + benzylamine (100-46-9) → N-tert-butylmethanethioamide (20278-31-3) + N-benzylbenzamide (1485-70-7) + N-benzyl-N-(1-(2-bromophenyl)-2-(tert-butylamino)-2-thioxoethyl)benzamide

Guidance literature:

ortho-bromobenzaldehyde; benzylamine; at 25 ℃;

thiobenzoic acid; tert-butylisonitrile; In 2,2,2-trifluoroethanol;

DOI:10.1021/acscombsci.5b00034

Reference yield:

C5H11NS2*C7H16N2 (1251738-12-1) → N,N-dimethylthioformamide (758-16-7) + N-tert-butylmethanethioamide (20278-31-3) + N,N-di-tert-butylthiourea (4041-95-6) + N-tert-butyl-N',N'-dimethylthioharnstoff (14327-02-7) + dimethyl amine (124-40-3) + tert-butylamine (75-64-9)

Guidance literature:

Heating;

DOI:10.1021/cm101316h

upstream raw materials:

C₂₃H₂₃NO₅S

aniline

C₅H₁₁NS₂*C₇H₁₆N₂

thiobenzoic acid

Downstream raw materials:

N-tert-butyl-N'-(2,6-diisopropylphenyl)carbodiimide

N-(tert-butyl)-N'-(2,6-dimethylphenyl)thiourea