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N-(p-tolylcarbamothioyl)benzamide - ≥90%, high purity , CAS No.6281-61-4
Basic Description
Specifications & Purity
≥90%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
N-phenylthioureas
Intermediate Tree Nodes
Not available
Direct Parent
N-acyl-phenylthioureas
Alternative Parents
Benzoic acids and derivatives Benzoyl derivatives Toluenes Thioureas Carboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
N-acyl-phenylthiourea - Benzoic acid or derivatives - Benzoyl - Toluene - Thiourea - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as n-acyl-phenylthioureas. These are thiourea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-[(4-methylphenyl)carbamothioyl]benzamide
INCHI
InChI=1S/C15H14N2OS/c1-11-7-9-13(10-8-11)16-15(19)17-14(18)12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,18,19)
InChIKey
KZULWIHHNWYETK-UHFFFAOYSA-N
Smiles
CC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=CC=C2
Isomeric SMILES
CC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=CC=C2
PubChem CID
2787704
Molecular Weight
270.36
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
270.400 g/mol
XLogP3
4.400
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
270.083 Da
Monoisotopic Mass
270.083 Da
Topological Polar Surface Area
73.200 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
318.000
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
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