2-Thiohydantoin - 10mM in DMSO , CAS No.503-87-7

CAS: 503-87-7 Cat. No.: T424339 Molecular Weight: 116.14 EC Number: 207-977-4 PubChem CID: 1274030

GRADE & PURITY 10mM in DMSO

Synonyms

USAF BE-25 | 2-Thioxo-4-imidazolidinone # | MFCD00005277 | VS-14145 | s5613 | SCHEMBL17153849 | 2-sulfanylideneimidazolidin-4-one | 2-thioxoimidazolidin-4-one | DTXSID2060121 | BRN 0110599 | AKOS017268991 | EN300-17269 | HY-W012896 | SCHEMBL27418 | 2-Thio

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

2-Thiohydantoin is an inhibitor of Flg and a reactant for persilylation.
Reactant for synthesis of:Drugs with antidiabetic activity; Barbituric acid and thiohydantoin derivatives with antimicrobial activity; Possible anticancer agents; Fibroblast growth factor receptor 1 kinase inhibitors; HIV-1 integrase inhibitors; Reactant for persilylation

Specifications

Synonyms

USAF BE-25 | 2-Thioxo-4-imidazolidinone # | MFCD00005277 | VS-14145 | s5613 | SCHEMBL17153849 | 2-sulfanylideneimidazolidin-4-one | 2-thioxoimidazolidin-4-one | DTXSID2060121 | BRN 0110599 | AKOS017268991 | EN300-17269 | HY-W012896 | SCHEMBL27418 | 2-Thio

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1C(=O)NC(=S)N1
• IUPAC Name: 2-sulfanylideneimidazolidin-4-one
• InChIKey: UGWULZWUXSCWPX-UHFFFAOYSA-N
• INCHI: 1S/C3H4N2OS/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
• Isomeric SMILES: C1C(=O)NC(=S)N1
• WGK Germany: 3
• RTECS: MU4200000
• PubChem CID: 1274030
• Molecular Weight: 116.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Imidazolidinones Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Imidazolidinone - Imidazolidine - Thiourea - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

QPCT Tchem Glutaminyl-peptide cyclotransferase (1121 Activities)

Discover Target: QPCT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

PYGM Glycogen phosphorylase, muscle form (1331 Activities)

Discover Target: PYGM

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 229-231°C
• Molecular Weight: 116.140 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 116.004 Da
• Monoisotopic Mass: 116.004 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 122.000
• 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: 1