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1-Benzoyl-3-(4-cyanophenyl)thiourea - 95%, high purity , CAS No.1448-64-2
Discover 1-Benzoyl-3-(4-cyanophenyl)thiourea by Aladdin Scientific in 95% for only $83.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
1-Benzoyl-3-(4-cyanophenyl)thiourea | 1448-64-2 | N-[(4-cyanophenyl)carbamothioyl]benzamide | 3-benzoyl-1-(4-cyanophenyl)thiourea | DTXSID60358670 | BAA44864 | MFCD00587941 | AKOS003422883 | PS-7226 | CS-0208039
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
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 Benzonitriles Thioureas Nitriles Carboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
N-acyl-phenylthiourea - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Thiourea - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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.
Names and Identifiers
IUPAC Name
N-[(4-cyanophenyl)carbamothioyl]benzamide
INCHI
InChI=1S/C15H11N3OS/c16-10-11-6-8-13(9-7-11)17-15(20)18-14(19)12-4-2-1-3-5-12/h1-9H,(H2,17,18,19,20)
InChIKey
FEECPKRZFPEEEU-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C#N
Isomeric SMILES
C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C#N
Molecular Weight
281.3
Reaxy-Rn
2752006
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2752006&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
281.300 g/mol
XLogP3
3.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
281.062 Da
Monoisotopic Mass
281.062 Da
Topological Polar Surface Area
97.000 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
401.000
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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