METHABENZTHIAZURON


UNII	82NPF43P0X
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	RRVIAQKBTUQODI-UHFFFAOYSA-N
Smiles	CNC(=O)N(C)c1nc2ccccc2s1
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)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H11N3OS
Molecular Weight	221.28
AlogP	1.78
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	73.47
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Malva sylvestris assessed as total dry weight at 2.45 kg/ha applied as spray before seed sowing (Rvb = 4.1 MT/ha)	Malva sylvestris	2.85 MT/ha
Herbicidal activity against Cyperus rotundus assessed as total dry weight at 2.45 kg/ha applied as spray before seed sowing (Rvb = 4.1 MT/ha)	Cyperus rotundus	2.85 MT/ha
Herbicidal activity against Chenopodium murale assessed as total dry weight at 2.45 kg/ha applied as spray before seed sowing (Rvb = 4.1 MT/ha)	Chenopodium murale	2.85 MT/ha
Herbicidal activity against Cyperus rotundus assessed as total fresh weight at 2.45 kg/ha applied as spray before seed sowing (Rvb = 23.6 MT/ha)	Cyperus rotundus	9.0 MT/ha
Herbicidal activity against Malva sylvestris assessed as total fresh weight at 2.45 kg/ha applied as spray before seed sowing (Rvb = 23.6 MT/ha)	Malva sylvestris	9.0 MT/ha
Herbicidal activity against Chenopodium murale assessed as total fresh weight at 2.45 kg/ha applied as spray before seed sowing (Rvb = 23.6 MT/ha)	Chenopodium murale	9.0 MT/ha
Phytotoxicity in Allium cepa (onion) seedling assessed as total fresh weight at 2.45 kg/ha applied as spray before seed sowing (Rvb = 7.71 MT/ha)	Allium cepa	7.18 MT/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL1890813
FDA SRS	82NPF43P0X
PubChem	29216
SureChEMBL	SCHEMBL66434
ZINC	ZINC00900532

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).