BUTYL ISOTHIOCYANATE

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Synonyms
Molecule Category Free-form
UNII 4Y31800S6C
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 LIMQQADUEULBSO-UHFFFAOYSA-N
Smiles CCCCN=C=S
InChI
InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9NS
Molecular Weight 115.2
AlogP 2.34
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 44.45
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 7.0
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 58.59 %
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 28.15 %
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 63.3 %
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 31.7 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 840 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 92.5 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 422 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 82.5 %
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 80.0 %
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 77.5 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as sclerotial viability measured at 20 degC after 5 days Sclerotinia sclerotiorum 403000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 87300.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 932000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as viability in volatile phase at 844 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 2531 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 1688 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 588 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 844 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 422 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 253 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 84 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 0.0 %
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 0.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 2531 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 1688 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 844 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 29.2 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 759 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 11.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 591 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 840 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 588 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 72.3 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 422 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 70.3 %
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 48.7 %
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 22.8 %
Growth inhibition of Pectobacterium carotovorum at 0.05 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 6.38 %
Growth inhibition of Pectobacterium carotovorum at 20 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 84.36 %
Growth inhibition of Pectobacterium carotovorum at 10 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 43.87 %
Antifungal activity against Rhizoctonia solani after 24 to 28 min by growth rate method Rhizoctonia solani 42.83 ug.mL-1
Growth inhibition of Rhizoctonia solani at 300 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 91.6 %
Growth inhibition of Rhizoctonia solani at 5 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 3.72 %
Growth inhibition of Rhizoctonia solani at 100 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 68.24 %
Growth inhibition of Rhizoctonia solani at 50 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 57.74 %
Growth inhibition of Rhizoctonia solani at 10 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 15.49 %
1-octanol-water partition coefficient, log P of the compound by shake flask method None 2.66
Antibacterial activity against Pectobacterium carotovorum after 12 hr by turbidometric analysis Pectobacterium carotovorum 26.15 ug.mL-1
Growth inhibition of Pectobacterium carotovorum at 5 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 31.66 %
Growth inhibition of Pectobacterium carotovorum at 0.2 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 10.74 %

Cross References

Resources Reference
ChEMBL CHEMBL1814588
FDA SRS 4Y31800S6C
PubChem 11613
SureChEMBL SCHEMBL152568
ZINC ZINC01733350
CONTENTS