538-28-3

Name	2-Benzyl-2-thiopseudourea hydrochloride
CAS	538-28-3
EINECS(EC#)	208-688-6
Molecular Formula	C8H11ClN2S
MDL Number	MFCD00012583
Molecular Weight	202.7
MOL File	538-28-3.mol

Chemical Properties

Appearance	off-white to light beige crystalline powder
Melting point	172-177 °C
storage temp.	Inert atmosphere,Room Temperature
solubility	methanol: soluble1g/10 mL, clear, colorless to very faintly yellow
form	powder to crystal
color	White
Water Solubility	250 g/L (15 ºC)
Sensitive	Hygroscopic
Merck	14,1146
BRN	3656719
InChI	InChI=1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
InChIKey	WJAASTDRAAMYNK-UHFFFAOYSA-N
SMILES	C1(C=CC=CC=1)CSC(=N)N.Cl
CAS DataBase Reference	538-28-3(CAS DataBase Reference)
EPA Substance Registry System	538-28-3(EPA Substance)

Safety Data

Hazard Codes	T
Risk Statements	R25:Toxic if swallowed. less more
Safety Statements	S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . less more
RIDADR	UN 2811 6.1/PG 2
WGK Germany	3
RTECS	UM0738000
TSCA	Yes
HazardClass	6.1
PackingGroup	II
HS Code	29309070
Toxicity	LD50 oral in rat: 27mg/kg less more

Raw materials And Preparation Products

Hazard Information

Chemical Properties

off-white to light beige crystalline powder

Uses

Reagent for cobalt and nickel; identification and separation of carboxylic, sulfinic, and sulfonic acid.

General Description

S-benzylisothiourea analogs (2-benzyl-2-thiopseudourea hydrochloride), as small-molecule inhibitors of indoleamine-2,3-dioxygenase, has been studied.

Safety Profile

Poison by ingestion,intraperitoneal, subcutaneous, and intravenous routes.When heated to decomposition it emits very toxic fumesof HCl, SOx, and NOx.

Synthesis

100-44-7

17356-08-0

538-28-3

GENERAL METHOD: Benzyl chloride (3 mmol) was dissolved with thiourea (3 mmol) in anhydrous ethanol (2 mL) and the reaction was refluxed at 95°C for 2 hours. Upon completion of the reaction, the mixture was cooled to room temperature and stirring was continued for 12 hours. The resulting precipitate was collected by filtration and washed with cold anhydrous ethanol to give the final S-benzylthiourea hydrochloride.

Purification Methods

Crystallise the chloride from 0.2M HCl (2mL/g) or EtOH and it dry in air. [Beilstein 6 III 1600.]

References

[1] Analytical Chemistry, 1987, vol. 59, # 4, p. 562 - 567
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 8, p. 2426 - 2431
[3] Journal of Pharmaceutical Sciences, 1984, vol. 73, # 3, p. 374 - 377
[4] European Journal of Organic Chemistry, 2002, # 7, p. 1163 - 1174
[5] Chemische Berichte, 1879, vol. 12, p. 575

Material Safety Data Sheet(MSDS)

Spectrum Detail

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