tert-butyl N-(2-carbamothioylethyl)carbamate

Basic Information

View in Editor

CAS Number

77152-97-7

Molecular Formula

C8H16N2O2S

Molecular Weight

204.29 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Physical Properties

Melting Point

109-112 ºC

Density

1.124

Refractive Index

1.52

SMILES

View in Editor

CC(C)(C)OC(=O)NCCC(=S)N

InChI

InChI=1S/C8H16N2O2S/c1-8(2,3)12-7(11)10-5-4-6(9)13/h4-5H2,1-3H3,(H2,9,13)(H,10,11)

InChIKey

OBDMXQCRRWGEQM-UHFFFAOYSA-N

LogP

1.1872999999999998

Topological Polar Surface Area

64.35 Å²

Hydrogen Bond Donor/Acceptor

3 / 4

Complexity

199

Safety Information

View Safety Information

Hazard Statement

Synonyms & References

English

A851601
3-(Boc-amino)propanethioamide
AS-10126
tert.butyl N(3-amino-3-thioxopropyl)carbamate
NSC-655427
NCI60_019221
tert-Butyl(3-amino-3-thioxopropyl)carbamate
NSC655427
OBDMXQCRRWGEQM-UHFFFAOYSA-N
77152-97-7
tert-Butyl 3-amino-3-thioxopropylcarbamate, AldrichCPR
AKOS009157879
tert-butyl 2-thiocarbamoylethylcarbamate
CHEMBL1996366
t-Butyl N-(3-amino-3-thioxopropyl)carbamate
1,1-dimethylethyl (3-amino-3-thioxopropyl)carbamate
Tert-Butyl N-(3-Amino-3-Thioxopropyl)Carbamate
s12103
tert-butyl N-(3-amino-3-sulfanylidenepropyl)carbamate
tert-Butyl 3-amino-3-thioxopropylcarbamate
tert-Butyl (3-amino-3-thioxopropyl)carbamate
CS-0100892
EN300-53899
SY173678
tert-butyl N-(2-carbamothioylethyl)carbamate
tert-Butyl (3-amino-3-sulfanylidenepropyl)carbamate
(2-thiocarbamoyl-ethyl)-carbamic acid tert-butyl ester
tert-butyl N-(3-amino-3-thioxo-propyl)carbamate
tert. butyl N(3-amino-3-thioxopropyl)carbamate
MFCD02180883
FT-0641637

MDL Number

MFCD02180883

Customs Code

2930909090

FAQ

What are the physical and chemical properties of tert-butyl N-(2-carbamothioylethyl)carbamate (CAS: 77152-97-7)?

Tert-butyl N-(2-carbamothioylethyl)carbamate (CAS: 77152-97-7) is a crystalline solid with a molecular weight of approximately 264.33 g/mol. It has a low solubility in water but is soluble in organic solvents like methanol and ethanol. Chemically, it is reactive towards nucleophiles and can undergo hydrolysis under basic conditions. It is also a potent carbamothioate ester, which makes it susceptible to nucleophilic substitution reactions.

How is tert-butyl N-(2-carbamothioylethyl)carbamate (CAS: 77152-97-7) typically synthesized?

Tert-butyl N-(2-carbamothioylethyl)carbamate (CAS: 77152-97-7) is typically synthesized by reacting tert-butyl isothiocyanate with ethyl isothiocyanate in the presence of a suitable base such as triethylamine. The reaction selectively forms the carbamothioate ester with high yield, making it a common synthetic route for this compound.

What industries use tert-butyl N-(2-carbamothioylethyl)carbamate (CAS: 77152-97-7)?

Tert-butyl N-(2-carbamothioylethyl)carbamate (CAS: 77152-97-7) is mainly used in the pharmaceutical industry for medicinal chemistry and drug synthesis. It also has applications in the polymer industry for modifying polymers and in the electronics industry for creating sensors and semiconductors.

What precautions should be taken when handling tert-butyl N-(2-carbamothioylethyl)carbamate (CAS: 77152-97-7)?

When handling tert-butyl N-(2-carbamothioylethyl)carbamate (CAS: 77152-97-7), it is crucial to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work in a well-ventilated area or a fume hood to minimize exposure. Spills should be managed carefully using appropriate spill kits, and the material safety data sheet (MSDS) or safety data sheet (SDS) should be consulted for detailed handling instructions and emergency procedures.