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tert-Butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate
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Name

tert-Butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate

 EINECS N/A
CAS No. 214834-18-1 Density 1.158 g/cm3
PSA 87.65000 LogP 2.55780
Solubility N/A Melting Point 130 °C
Formula C11H20N2O2S Boiling Point 355.992 °C at 760 mmHg
Molecular Weight 244.358 Flash Point 169.098 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-22 Risk Codes 20/21/22-36/37/38-22
Molecular Structure Molecular Structure of 214834-18-1 (tert-Butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate) Hazard Symbols HarmfulXn, IrritantXi
Synonyms

1-tert-Butoxycarbonylpiperidine-4-carbothioamide;1-tert-Butoxycarbonylpiperidyl-4-carbothioamide;4-Thiocarbamoylpiperidine-1-carboxylic acid tert-butyl ester;tert-Butyl4-(aminocarbothioyl)tetrahydropyridine-1-carboxylate;tert-Butyl4-thiocarbamoylpiperidine-1-carboxylate;

Article Data 24

tert-Butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate Synthetic route

91419-48-6

4-carbamoyl-piperidine-1-carboxylic acid tert-butyl ester

214834-18-1

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

Conditions
ConditionsYield
With Lawessons reagent In 1,2-dimethoxyethane; dichloromethane at 20℃;92%
With Lawessons reagent In 1,2-dimethoxyethane; dichloromethane at 20℃;92%
With Lawessons reagent In 1,2-dimethoxyethane; dichloromethane at 20℃; for 1.33333h;82%
91419-52-2

1-tert-butoxycarbonyl-4-cyanopiperidine

214834-18-1

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

Conditions
ConditionsYield
With sodium hydrogen sulfide; ammonium chloride In N,N-dimethyl-formamide; mineral oil at 20℃; for 72h;95%
With sodium hydrogen sulfide; ammonium chloride In N,N-dimethyl-formamide at 20℃; for 72h;95%
With sodium hydrogen sulfide; ammonium chloride In N,N-dimethyl-formamide at 20℃; for 72h;
39546-32-2

4-carboxamidopiperidine

214834-18-1

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dmap / dichloromethane / 2 h / 20 °C
2: Lawessons reagent / dichloromethane; 1,2-dimethoxyethane / 1.33 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: dmap / dichloromethane / 2 h / 20 °C
2: Lawessons reagent / dichloromethane; 1,2-dimethoxyethane / 1.33 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: N,N-dimethyl-formamide / 5 h / 1 °C
2: Lawessons reagent / tetrahydrofuran / 3 h / Reflux; Inert atmosphere
View Scheme
24424-99-5

di-tert-butyl dicarbonate

214834-18-1

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dmap / dichloromethane / 2 h / 20 °C
2: Lawessons reagent / dichloromethane; 1,2-dimethoxyethane / 1.33 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: dmap / dichloromethane / 2 h / 20 °C
2: Lawessons reagent / dichloromethane; 1,2-dimethoxyethane / 1.33 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: N,N-dimethyl-formamide / 5 h / 1 °C
2: Lawessons reagent / tetrahydrofuran / 3 h / Reflux; Inert atmosphere
View Scheme
84358-13-4

N-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid

214834-18-1

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: 1,1-carbonyldiimidazole / tetrahydrofuran / 1.5 h / 20 °C
1.2: 2.50 g / NH3 / methanol; tetrahydrofuran / 0 - 20 °C
2.1: 38 percent / Lawesson's reagent / tetrahydrofuran / 3 h / Heating
View Scheme
Multi-step reaction with 2 steps
1.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 16 h / 0 - 20 °C
1.2: 20 h / 0 - 20 °C
2.1: Lawessons reagent / tetrahydrofuran / 22 h / 20 °C / Reflux
View Scheme
Multi-step reaction with 2 steps
1.1: dicyclohexyl-carbodiimide / dichloromethane / 0.5 h
1.2: 12 h / 20 °C
2.1: Lawessons reagent / 1,4-dioxane / 4 h / 70 °C
View Scheme
phosphorous pentasulfide

phosphorous pentasulfide

91419-48-6

4-carbamoyl-piperidine-1-carboxylic acid tert-butyl ester

214834-18-1

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

Conditions
ConditionsYield
In 1,4-dioxane; hexane
39546-32-2

4-carboxamidopiperidine

24424-99-5

di-tert-butyl dicarbonate

214834-18-1

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dmap / acetonitrile / 20 °C
2: Lawessons reagent / dichloromethane; 1,2-dimethoxyethane / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: dmap / acetonitrile / 20 °C
2: Lawessons reagent / dichloromethane; 1,2-dimethoxyethane / 20 °C
View Scheme
498-94-2

isonipecotic acid

214834-18-1

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: sodium hydroxide / water; tert-butyl alcohol / 3 h / 10 - 20 °C
2.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 16 h / 0 - 20 °C
2.2: 20 h / 0 - 20 °C
3.1: Lawessons reagent / tetrahydrofuran / 22 h / 20 °C / Reflux
View Scheme
214834-18-1

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

534-07-6

1,3-Dichloroacetone

650579-82-1

1,1-dimethylethyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

Conditions
ConditionsYield
With magnesium sulfate; magnesium carbonate In acetone for 12h; Reflux; Inert atmosphere;92%
With magnesium sulfate; magnesium carbonate In acetone at 65℃; for 4h;92.7%
With magnesium sulfate; magnesium carbonate In acetone Heating / reflux;
214834-18-1

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

70-23-5

ethyl Bromopyruvate

365413-31-6

ethyl 2-(1-(tert-butoxycarbonyl)piperidin-4-yl)thiazole-4-carboxylate

Conditions
ConditionsYield
In methanol for 4h; Reflux;96.5%
Stage #1: tert-butyl 4-carbamothioylpiperidine-1-carboxylate; ethyl Bromopyruvate In DMF (N,N-dimethyl-formamide) at 0 - 20℃;
Stage #2: With triethylamine In DMF (N,N-dimethyl-formamide)		82%
Stage #1: tert-butyl 4-carbamothioylpiperidine-1-carboxylate; ethyl Bromopyruvate In ethanol at 0 - 20℃;
Stage #2: With triethylamine In ethanol		74.2%

tert-Butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate Specification

The tert-Butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate with its cas register number is 214834-18-1. It also can be called as 1-tert-Butoxycarbonylpiperidine-4-carbothioamide and the IUPAC Name about this chemical is tert-butyl 4-carbamothioylpiperidine-1-carboxylate. It belongs to the following product categories, such as Pyrans, Piperidines &Piperazines and Pyrans, Piperidines & Piperazines.

Physical properties about tert-Butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate are: (1)ACD/LogP: 1.63; (2)ACD/LogD (pH 5.5): 1.629; (3)ACD/LogD (pH 7.4): 1.629; (4)ACD/BCF (pH 5.5): 10.18; (5)ACD/BCF (pH 7.4): 10.181; (6)ACD/KOC (pH 5.5): 183.215; (7)ACD/KOC (pH 7.4): 183.234; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 87.65Å2; (12)Index of Refraction: 1.546; (13)Molar Refractivity: 66.807 cm3; (14)Molar Volume: 210.987 cm3; (15)Polarizability: 26.484x10-24cm3; (16)Surface Tension: 50.887 dyne/cm; (17)Enthalpy of Vaporization: 60.12 kJ/mol

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed, also it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection, and also not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)N1CCC(CC1)C(=S)N
(2)InChI: InChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-6-4-8(5-7-13)9(12)16/h8H,4-7H2,1-3H3,(H2,12,16) 
(3)InChIKey: SCGQNJHAAYUQOO-UHFFFAOYSA-N 

 

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