1-METHYL-3-BENZYLTHIO-4-CYANOPYRAZOLE-5-AMINOPROPYL ISOTHIOCYANATE


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	NRVFOTHCYIQTKE-UHFFFAOYSA-N
Smiles	Cn1nc(SCc2ccccc2)c(C#N)c1NCCCN=C=S
InChI	InChI=1S/C16H17N5S2/c1-21-15(19-9-5-8-18-12-22)14(10-17)16(20-21)23-11-13-6-3-2-4-7-13/h2-4,6-7,19H,5,8-9,11H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H17N5S2
Molecular Weight	343.47
AlogP	3.85
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	123.39
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Trifolium repens at 75 g a.i./ha measured after 14 days relative to control	Trifolium repens	34.48 %
Herbicidal activity against Dactylis glomerata at 75 g a.i./ha measured after 14 days relative to control	Dactylis glomerata	31.25 %
Herbicidal activity against Cyperus iria at 75 g a.i./ha measured after 14 days relative to control	Cyperus iria	42.56 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 75 g a.i./ha measured after 14 days relative to control	Echinochloa crus-galli	44.62 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2253357
PubChem	76315515

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).