S-Benzylisothiourea Hydrochloride - ≥98% , CAS No.538-28-3

CAS: 538-28-3 Cat. No.: B105227 Molecular Weight: 202.7 Beilstein Registry Number: 3656719 EC Number: 208-688-6

GRADE & PURITY ≥98%

Synonyms

2-Benzyl-2-thiopseudourea hydrochloride, 98% | Z89242849 | Benzyl carbamimidothioate HCl | FT-0632334 | (benzylsulfanyl)methanimidamide hydrochloride | SB78173 | S-Benzylthiopseudourea hydrochloride | 2-Benzyl-2-thiopseudourea, hydrochloride | benzylcarba

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

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

Specifications

Synonyms

2-Benzyl-2-thiopseudourea hydrochloride, 98% | Z89242849 | Benzyl carbamimidothioate HCl | FT-0632334 | (benzylsulfanyl)methanimidamide hydrochloride | SB78173 | S-Benzylthiopseudourea hydrochloride | 2-Benzyl-2-thiopseudourea, hydrochloride | benzylcarba

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181198
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181198
• Canonical Smiles: C1=CC=C(C=C1)CSC(=N)N.Cl
• IUPAC Name: benzyl carbamimidothioate;hydrochloride
• InChIKey: WJAASTDRAAMYNK-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
• Isomeric SMILES: C1=CC=C(C=C1)CSC(=N)N.Cl
• WGK Germany: 3
• RTECS: UM0738000
• UN Number: 2811
• Molecular Weight: 202.7
• Beilstein: 3656719
• Reaxy-Rn: 3656719
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3656719&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Isothioureas Sulfenyl compounds Carboximidamides Organopnictogen compounds Imines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Isothiourea - Sulfenyl compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organosulfur compound - Organonitrogen compound - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: methanol: soluble 1 g/10 mL, clear, colorless to very faintly yellow;Solubility in Water:almost transparency；
• Sensitivity: Moisture sensitive
• Melt Point(°C): 177°C
• Molecular Weight: 202.710 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 202.033 Da
• Monoisotopic Mass: 202.033 Da
• Topological Polar Surface Area: 75.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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