2-Benzyl-2-thiopseudourea hydrochloride - CAS 538-28-3

Catalog:	BB028365
Product Name:	2-Benzyl-2-thiopseudourea hydrochloride
CAS:	538-28-3
Synonyms:	benzyl carbamimidothioate;hydrochloride

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	benzyl carbamimidothioate;hydrochloride
Description:	A potent IDO inhibitor.
Molecular Weight:	202.70
Molecular Formula:	C8H11ClN2S
Canonical SMILES:	C1=CC=C(C=C1)CSC(=N)N.Cl
InChI:	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
Boiling Point:	283.2 °C at 760 mmHg
Melting Point:	177-179 °C (lit.)
Purity:	> 98 %
Appearance:	White solid
Storage:	Store at room temperature
MDL:	MFCD00012583
LogP:	3.41530
Quality Standard:	In-house

Publication Number	Title	Priority Date
RU-2746879-C1	Ethyl-2-(9-aminochromeno[4,3-d]pyrimidine-5-yl)acetates and their preparation method	20201006
RU-2716597-C1	2-(chromeno[4,3-d]pyrimidin-5-yl)acetic acid derivatives and a method for production thereof	20191129
WO-2021076630-A1	Nano-enabled immunotherapy in cancer	20191014
JP-2019194620-A	Rapid absorption determination system for combustion carbon, nitrogen, halogen and sulfur analysis	20190721
CN-109607592-A	Transient metal sulfide/C-base composte material preparation method and applications of N doping	20181213

PMID	Publication Date	Title	Journal
20688518	20100901	S-benzylisothiourea derivatives as small-molecule inhibitors of indoleamine-2,3-dioxygenase	Bioorganic & medicinal chemistry letters

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Related Functional Groups

Sulfur Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[123-43-3]
Sulfoacetic acid
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate
[1778-09-2]
4'-(Methylthio)acetophenone
[874-87-3]
4-(Methylthio)benzyl chloride

GHS Hazard Statement:	H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P310, P321, P330, P405, and P501
Signal Word:	Danger

Complexity:	130
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	202.0331472
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	202.0331472
Rotatable Bond Count:	3
Topological Polar Surface Area:	75.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0