EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0L0K74BW6T
EPA CompTox	DTXSID00196119

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0L0K74BW6T

EPA CompTox

DTXSID00196119


InChI Key	HBVIMVJTUQNSEP-UHFFFAOYSA-N
Smiles	CSCCCCCN=C=S
InChI	InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3

InChI Key

HBVIMVJTUQNSEP-UHFFFAOYSA-N

Smiles

CSCCCCCN=C=S

InChI

InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3

Property Name	Value
Molecular Formula	C7H13N1S2
Molecular Weight	175.05
AlogP	2.62
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	12.36
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H13N1S2

Molecular Weight

175.05

AlogP

2.62

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

12.36

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	4430-42-6
NORMAN SUSDAT
FDA SRS	0L0K74BW6T

Resources

Reference

CAS NUMBER

4430-42-6

NORMAN SUSDAT

FDA SRS

0L0K74BW6T

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

5-(METHYLTHIO)PENTYL ISOTHIOCYANATE

Structure

Physicochemical Descriptors

Cross References