EcoDrugPlus


Synonyms	Isothiocyanato-Benzene Isothiocyanatobenzene Phenyl Isothiocyanate
Molecule Category	Free-form
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 ...

Synonyms

Isothiocyanato-Benzene

Isothiocyanatobenzene

Phenyl Isothiocyanate

Molecule Category

Free-form

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 ...


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

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

Property Name	Value
Molecular Formula	C7H5NS
Molecular Weight	135.19
AlogP	2.59
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	44.45
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H5NS

Molecular Weight

135.19

AlogP

2.59

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

44.45

Heavy Atoms

9.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Sclerotinia sclerotiorum	134000-802000	-	-	-	6.7-100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Sclerotinia sclerotiorum

134000-802000

6.7-100

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

Resources

Reference

ChEMBL

FDA SRS

PDB

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHENYLISOTHIOCYANATE

Structure

Physicochemical Descriptors

Pharmacology

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