4-((2-CARBAMOTHIOYLHYDRAZONO)METHYL)-3-METHYL-1,2,5-OXADIAZOLE 2-OXIDE


Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	IVUWLNIUNZEXHM-FARCUNLSSA-N
Smiles	Cc1c(\C=N\NC(=S)N)no[n+]1[O-]
InChI	InChI=1S/C5H7N5O2S/c1-3-4(9-12-10(3)11)2-7-8-5(6)13/h2H,1H3,(H3,6,8,13)/b7-2+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C5H7N5O2S
Molecular Weight	201.21
AlogP	-2.38
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	133.99
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity
Pre-emergence herbicidal activity against Triticum aestivum (wheat) assessed as germination seeds level at 50 mol/ha relative to untreated control	Triticum aestivum	92.0 %
Pre-emergence herbicidal activity against Triticum aestivum (wheat) assessed as reduction in radicular weight at 50 mol/ha relative to untreated control	Triticum aestivum	4.0 %
Pre-emergence herbicidal activity against Triticum aestivum (wheat) assessed as reduction in aerial weight at 50 mol/ha relative to untreated control	Triticum aestivum	4.0 %
Retention factor, logKw of the compound in pure aqueous mobile phases by RP-HPLC method	None	1.18
Pre-emergence herbicidal activity against Triticum aestivum L. (wheat) assessed change in radicular weight	Triticum aestivum	-95.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1631606
PubChem	10774432

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).