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5-(3，4-Dimethoxybenzyl)-1，3，4-thiadiazol-2-amine - ≥95%, high purity , CAS No.313957-85-6
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Methoxybenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Dimethoxybenzenes
Alternative Parents
Phenoxy compounds Anisoles Alkyl aryl ethers 2-amino-5-substituted-1,3,4-thiadiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - 2-amino-5-substituted-1,3,4-thiadiazole - 2-amino-1,3,4-thiadiazole - Azole - Thiadiazole - Heteroaromatic compound - Ether - Organoheterocyclic compound - Azacycle - Amine - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
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(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
5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
INCHI
InChI=1S/C11H13N3O2S/c1-15-8-4-3-7(5-9(8)16-2)6-10-13-14-11(12)17-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChIKey
BKKKEBSOCPEXSG-UHFFFAOYSA-N
Smiles
COC1=C(C=C(C=C1)CC2=NN=C(S2)N)OC
Isomeric SMILES
COC1=C(C=C(C=C1)CC2=NN=C(S2)N)OC
PubChem CID
740440
Molecular Weight
251.31
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
251.310 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
251.073 Da
Monoisotopic Mass
251.073 Da
Topological Polar Surface Area
98.500 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
245.000
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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