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251038

Sigma-Aldrich

2-Benzyl-2-thiopseudourea hydrochloride

98%

Synonym(s):

S-Benzylisothiourea hydrochloride, S-Benzylthiuronium chloride

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About This Item

Linear Formula:
C6H5CH2SC(=NH)NH2 · HCl
CAS Number:
538-28-3
Molecular Weight:
202.70
Beilstein:
3656719
EC Number:
208-688-6
MDL number:
MFCD00012583
UNSPSC Code:
12352100
PubChem Substance ID:
24855097
NACRES:
NA.22

Assay

98%

form

solid

mp

177-179 °C (lit.)

solubility

methanol: soluble 1 g/10 mL, clear, colorless to very faintly yellow

SMILES string

Cl.NC(=N)SCc1ccccc1

InChI

1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H

InChI key

WJAASTDRAAMYNK-UHFFFAOYSA-N

General description

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

Pictograms

Skull and crossbones
GHS06

Signal Word

Danger

Hazard Statements

H300

Precautionary Statements

P264 - P301 + P310

Hazard Classifications

Acute Tox. 2 Oral

Storage Class Code

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Kenji Matsuno et al.
Bioorganic & medicinal chemistry letters, 20(17), 5126-5129 (2010-08-07)
S-benzylisothiourea 3a was discovered by its ability to inhibit indoleamine-2,3-dioxygenase (IDO) in our screening program. Subsequent optimization of the initial hit 3a lead to the identification of sub-muM inhibitors 3r and 10h, both of which suppressed kynurenine production in A431

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