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1-BENZOYL-2-THIOBIURET , CAS No.41835-24-9
Basic Description
Synonyms
1-Benzoyl-2-thiobiuret | 41835-24-9 | N-(carbamoylcarbamothioyl)benzamide | 34277-78-6 | 1-benzoylthiobiuret | NSC142465 | N-[(carbamoylamino)methanethioyl]benzamide | 1-(benzoylcarbamothioyl)urea | CHEMBL220433 | SCHEMBL8161522 | DTXSID50955834 | MFCD00025451 | AKOS015839023 | NS
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzoic acids and derivatives
Alternative Parents
Benzoyl derivatives Ureas Thioureas Carboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzoic acid or derivatives - Benzoyl - Carbonic acid derivative - Thiourea - Urea - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
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.
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-(carbamoylcarbamothioyl)benzamide
INCHI
InChI=1S/C9H9N3O2S/c10-8(14)12-9(15)11-7(13)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)
InChIKey
XZWNNLCHQSTQJP-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)C(=O)NC(=S)NC(=O)N
Isomeric SMILES
C1=CC=C(C=C1)C(=O)NC(=S)NC(=O)N
Molecular Weight
223.255
Reaxy-Rn
2117344
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2117344&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
223.250 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
223.042 Da
Monoisotopic Mass
223.042 Da
Topological Polar Surface Area
116.000 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
275.000
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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