EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TIM0LV0QKN
EPA CompTox	DTXSID90172826

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TIM0LV0QKN

EPA CompTox

DTXSID90172826


InChI Key	UULUECCNPPJFBU-UHFFFAOYSA-N
Smiles	Cc1cccc(C)c1N=C=S
InChI	InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3

InChI Key

UULUECCNPPJFBU-UHFFFAOYSA-N

Smiles

Cc1cccc(C)c1N=C=S

InChI

InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3

Property Name	Value
Molecular Formula	C9H9N1S1
Molecular Weight	163.05
AlogP	3.04
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	12.36
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H9N1S1

Molecular Weight

163.05

AlogP

3.04

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

12.36

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	19241-16-8
NORMAN SUSDAT
FDA SRS	TIM0LV0QKN
PubChem	87976
ChemSpider	79370.0

Resources

Reference

CAS NUMBER

19241-16-8

NORMAN SUSDAT

FDA SRS

TIM0LV0QKN

PubChem

87976

ChemSpider

79370.0

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

2,6-XYLYL ISOTHIOCYANATE

Structure

Physicochemical Descriptors

Cross References