ETHYL ISOTHIOCYANATE

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UNII 3284MJ2T8P
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 ...

Structure

InChI Key HBNYJWAFDZLWRS-UHFFFAOYSA-N
Smiles CCN=C=S
InChI
InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H5NS
Molecular Weight 87.14
AlogP 1.36
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 44.45
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 5.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate compound treated as vapor at 25 +/- 2 degC Meloidogyne javanica 5.72 ug ml-1 Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate compound treated as vapor at 25 +/- 2 degC Meloidogyne javanica 3.05 ug.mL-1
Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate at 5 ug/mL (vapor concentration in the air, weight/volume) at 25 +/- 2 degC measured after 72 hr Meloidogyne javanica 88.22 %
Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate at 5 ug/mL (vapor concentration in the air, weight/volume) at 25 +/- 2 degC measured after 48 hr Meloidogyne javanica 66.9 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as sclerotial viability measured at 20 degC after 5 days Sclerotinia sclerotiorum 212000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 157000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 653000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as viability in volatile phase at 786 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 100.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 2358 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 100.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 550 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 2358 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 1572 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 81.5 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 786 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 69.5 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 708 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 56.2 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 550 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 34.2 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 786 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 550 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 393 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 56.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 79 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 30.8 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 39 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 5.0 %
Growth inhibition of Pectobacterium carotovorum at 50 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 64.63 %
Growth inhibition of Pectobacterium carotovorum at 20 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 11.65 %
Growth inhibition of Pectobacterium carotovorum at 10 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 6.74 %
Growth inhibition of Rhizoctonia solani at 70 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 73.86 %
Growth inhibition of Rhizoctonia solani at 5 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 58.82 %
Growth inhibition of Rhizoctonia solani at 100 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 91.83 %
Growth inhibition of Rhizoctonia solani at 50 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 67.32 %
Growth inhibition of Rhizoctonia solani at 10 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 61.11 %
1-octanol-water partition coefficient, log P of the compound by shake flask method None 1.64
Growth inhibition of Pectobacterium carotovorum at 70 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 94.76 %
Growth inhibition of Pectobacterium carotovorum at 30 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 48.51 %

Cross References

Resources Reference
ChEMBL CHEMBL2251727
FDA SRS 3284MJ2T8P
PubChem 10966
SureChEMBL SCHEMBL287524
ZINC ZINC01736702
CONTENTS