THIRAM


Synonyms	Fernasan NSC-1771 Puralin Rezifilm SQ-1489 Thiram Thiurad
UNII	0D771IS0FH
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	KUAZQDVKQLNFPE-UHFFFAOYSA-N
Smiles	CN(C)C(=S)SSC(=S)N(C)C
InChI	InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C6H12N2S4
Molecular Weight	240.43
AlogP	4.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	121.26
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity
Antifungal activity against Phomopsis asparagi by mycelium growth rate test	Phomopsis asparagi	None
Antifungal activity against Magnaporthe oryzae by mycelium growth rate test	Magnaporthe oryzae	None
Antifungal activity against Rhizoctonia solani Kuhn by mycelium growth rate test	Rhizoctonia solani	0.9 ug.mL-1
Antifungal activity against Sclerotinia sclerotiorum by mycelium growth rate test	Sclerotinia sclerotiorum	None
Antifungal activity against Botryotinia fuckeliana by mycelium growth rate test	Botryotinia fuckeliana	None
Antifungal activity against Rhizoctonia solani in five-leaf stage of cucumber growing soil at 450 g/ha treated 48 hr before inoculation measured after 6 days relative to control by pot culture test	Rhizoctonia solani	42.14 %
Antifungal activity against circular leaf spot causing Mycosphaerella nawae MY1 assessed as inhibition of mycelial growth on potato dextrose agar	Mycosphaerella nawae	13.8 ug.mL-1
Antifungal activity against circular leaf spot causing Mycosphaerella nawae MY5 assessed as inhibition of mycelial growth on potato dextrose agar	Mycosphaerella nawae	26.8 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL120563
FDA SRS	0D771IS0FH
PubChem	5455
SureChEMBL	SCHEMBL21144
ZINC	ZINC01532176

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).