1-(4-Hydroxyphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea , CAS No.1318765-35-3

CAS: 1318765-35-3 Cat. No.: H668482 Molecular Weight: 312.3 PubChem CID: 747570

Synonyms

1-(4-hydroxyphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea | MLS000673957 | SMR000298023 | 1H-indole-2,3-dione 3-[N-(4-hydroxyphenyl)thiosemicarbazone] | CBMicro_039724 | BDBM52609 | cid_5345764 | HMS2646A05 | REGID_FOR_CID_5345764 | BDBM50484823 | STK997570

Storage

Room temperature

Specifications

Synonyms

1-(4-hydroxyphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea | MLS000673957 | SMR000298023 | 1H-indole-2, 3-dione 3-[N-(4-hydroxyphenyl)thiosemicarbazone] | CBMicro_039724 | BDBM52609 | cid_5345764 | HMS2646A05 | REGID_FOR_CID_5345764 | BDBM50484823 | STK997570

Storage

Room temperature

Product Properties

• ALogP: 3.7

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(N2)O)N=NC(=S)NC3=CC=C(C=C3)O
• IUPAC Name: 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-hydroxyphenyl)thiourea
• InChIKey: ZDYVBANLKXRHDJ-UHFFFAOYSA-N
• INCHI: 1S/C15H12N4O2S/c20-10-7-5-9(6-8-10)16-15(22)19-18-13-11-3-1-2-4-12(11)17-14(13)21/h1-8,17,20-21H,(H,16,22)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(N2)O)N=NC(=S)NC3=CC=C(C=C3)O
• PubChem CID: 747570
• Molecular Weight: 312.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Hydroxyindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Indoles 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Benzene and substituted derivatives Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organosulfur compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Indole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azo compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
• 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)

UBE2N Tchem Ubiquitin-conjugating enzyme E2 N (1 Activities)

Discover Target: UBE2N

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 312.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 312.068 Da
• Monoisotopic Mass: 312.068 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 426.000
• 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