PHENYLISOTHIOCYANATE

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Synonyms
UNII 0D58F84LSU
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 QKFJKGMPGYROCL-UHFFFAOYSA-N
Smiles S=C=Nc1ccccc1
InChI
InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5NS
Molecular Weight 135.19
AlogP 2.59
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 1.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
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 58.25 %
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 25.63 %
In vivo antifungal Sclerotinia sclerotiorum in Pepper (Capsicum annuum L. cv. Sera Demre) assessed as inhibition of mycelial growth in volatile phase at 168 umol/L measured after 10 to 14 weeks Sclerotinia sclerotiorum 68.3 %
In vivo antifungal Sclerotinia sclerotiorum in Pepper (Capsicum annuum L. cv. Sera Demre) assessed as inhibition of mycelial growth in volatile phase at 84 umol/L measured after 10 to 14 weeks Sclerotinia sclerotiorum 61.7 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 836 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 85.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 418 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 52.5 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 84 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 52.5 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 42 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 12.5 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as sclerotial viability measured at 20 degC after 5 days Sclerotinia sclerotiorum 192000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 134000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 802000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as viability in volatile phase at 418 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 100.0 %
Fungitoxic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 2508 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 1672 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 836 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 germination in volatile phase at 836 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 418 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 251 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 46.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 84 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 13.3 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 42 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 6.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 2508 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 1672 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 836 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 65.5 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 752 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 23.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 585 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 5.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 836 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 585 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 74.2 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 418 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 70.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 84 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 42.8 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 42 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 20.8 %

Cross References

Resources Reference
ChEMBL CHEMBL309036
FDA SRS 0D58F84LSU
PDB FTE
PubChem 7673
SureChEMBL SCHEMBL20984
ZINC ZINC00164500
CONTENTS