1H-indol-3-yl carbamimidothioate - ≥95% , CAS No.73768-85-1

CAS: 73768-85-1 Cat. No.: H1073101 Molecular Weight: 191.260

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)SC(=N)N
• IUPAC Name: 1H-indol-3-yl carbamimidothioate
• InChIKey: PPSQBTGGGVXVPA-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3S/c10-9(11)13-8-5-12-7-4-2-1-3-6(7)8/h1-5,12H,(H3,10,11)
• Molecular Weight: 191.260

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Aryl thioethers Substituted pyrroles Benzenoids Heteroaromatic compounds Isothioureas Sulfenyl compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl thioether - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Isothiourea - Azacycle - Carboximidamide - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Imine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

Chemical and Physical Properties

• Molecular Weight: 191.260 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 191.052 Da
• Monoisotopic Mass: 191.052 Da
• Topological Polar Surface Area: 91.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• 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