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Methabenzthiazuron - analytical standard, high purity , CAS No.18691-97-9
Basic Description
Synonyms
Methabenzthiazuron | Metabenzthiazuron | TRIBUNIL | Methbenzthiazuron | Preparation 5633 | 1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea | Bayer 5633 | 1-(2-Benzothiazolyl)-1,3-dimethylurea | N-2-Benzothiazolyl-N,N'-dimethylurea
Specifications & Purity
analytical standard
Storage Temp
Store at 2-8°C,Argon charged
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
analytical standard
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiazoles
Alternative Parents
Benzenoids Thiazoles Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,3-benzothiazole - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Carbonic acid derivative - Urea - Azacycle - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
External Descriptors
Urea herbicides
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(Human)
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
1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea
INCHI
InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)
InChIKey
RRVIAQKBTUQODI-UHFFFAOYSA-N
Smiles
CNC(=O)N(C)C1=NC2=CC=CC=C2S1
Isomeric SMILES
CNC(=O)N(C)C1=NC2=CC=CC=C2S1
WGK Germany
2
RTECS
YR8980000
UN Number
3077
Molecular Weight
221.28
Beilstein
196633
Reaxy-Rn
196633
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=196633&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture sensitive
Melt Point(°C)
119-120°C
Molecular Weight
221.280 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
221.062 Da
Monoisotopic Mass
221.062 Da
Topological Polar Surface Area
73.500 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
249.000
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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H2416359