EcoDrugPlus


Synonyms	Butyl Isothiocyanate
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 ...

Synonyms

Butyl Isothiocyanate

Molecule Category

Free-form

UNII

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 ...


InChI Key	LIMQQADUEULBSO-UHFFFAOYSA-N
Smiles	CCCCN=C=S
InChI	InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

InChI Key

LIMQQADUEULBSO-UHFFFAOYSA-N

Smiles

CCCCN=C=S

InChI

InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

Property Name	Value
Molecular Formula	C5H9NS
Molecular Weight	115.2
AlogP	2.34
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	44.45
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C5H9NS

Molecular Weight

115.2

AlogP

2.34

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

44.45

Heavy Atoms

7.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Sclerotinia sclerotiorum	87300-932000	-	-	-	0-100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Sclerotinia sclerotiorum

87300-932000

0-100

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

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

BUTYL ISOTHIOCYANATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References