5-[4-(Diethylamino)benzylidene]rhodanine - ≥98%(T) , CAS No.35778-58-6

CAS: 35778-58-6 Cat. No.: D154740 Molecular Weight: 292.42 EC Number: 252-723-8

GRADE & PURITY ≥98%(T)

Synonyms

(5E)-5-[4-(diethylamino)benzylidene]-2-mercapto-1,3-thiazol-4(5H)-one | MFCD00193758 | D0464 | (5E)-5-[4-(Diethylamino)benzylidene]-2-thioxo-1,3-thiazolidin-4-one # | DTXSID8067943 | ?5-(4-DIETHYLAMINOBENZYLIDENE)RHODANINE | 4-Diethylaminobenzalrhodanine

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(5E)-5-[4-(diethylamino)benzylidene]-2-mercapto-1, 3-thiazol-4(5H)-one | MFCD00193758 | D0464 | (5E)-5-[4-(Diethylamino)benzylidene]-2-thioxo-1, 3-thiazolidin-4-one # | DTXSID8067943 | ?5-(4-DIETHYLAMINOBENZYLIDENE)RHODANINE | 4-Diethylaminobenzalrhodanine

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504760425
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760425
• Canonical Smiles: CCN(CC)C1=CC=C(C=C1)C=C2C(=O)NC(=S)S2
• IUPAC Name: (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: CWQLQYNQWCTDQF-FMIVXFBMSA-N
• INCHI: 1S/C14H16N2OS2/c1-3-16(4-2)11-7-5-10(6-8-11)9-12-13(17)15-14(18)19-12/h5-9H,3-4H2,1-2H3,(H,15,17,18)/b12-9+
• Isomeric SMILES: CCN(CC)C1=CC=C(C=C1)/C=C/2\C(=O)NC(=S)S2
• Molecular Weight: 292.42
• Reaxy-Rn: 18090009
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18090009&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aniline and substituted anilines Thiazolidinethiones Cyclic dithiocarbamic acid esters Amino acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Thiazolidine - Dithiocarbamic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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

Chemical and Physical Properties

• Molecular Weight: 292.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 292.07 Da
• Monoisotopic Mass: 292.07 Da
• Topological Polar Surface Area: 89.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 383.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1