EcoDrugPlus


Synonyms	Ethyl isothiocyanate FEMA NO. 4420 Isothiocyanic acid, ethyl ester NSC-84212
Status
Molecule Category	Free-form
UNII	3284MJ2T8P
EPA CompTox	DTXSID2060258

Synonyms

Ethyl isothiocyanate

FEMA NO. 4420

Isothiocyanic acid, ethyl ester

NSC-84212

Status

Molecule Category

Free-form

UNII

3284MJ2T8P

EPA CompTox

DTXSID2060258


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

InChI Key

HBNYJWAFDZLWRS-UHFFFAOYSA-N

Smiles

CCN=C=S

InChI

InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3

Property Name	Value
Molecular Formula	C3H5NS
Molecular Weight	87.15
AlogP	1.11
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	12.36
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	5.0

Property Name

Value

Molecular Formula

C3H5NS

Molecular Weight

87.15

AlogP

1.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

12.36

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

5.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Sclerotinia sclerotiorum	-	-	-	-	0-475

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Sclerotinia sclerotiorum

0-475

Resources	Reference
ChEBI	85098
ChEMBL	CHEMBL2251727
FDA SRS	3284MJ2T8P
PubChem	10966
SureChEMBL	SCHEMBL287524
ZINC	ZINC000001736702

Resources

Reference

ChEBI

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

ETHYL ISOTHIOCYANATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References