EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30179738

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30179738


InChI Key	GQSJCHSMDBWAQK-UHFFFAOYSA-N
Smiles	S=C=NCCC1CCC(CCN=C=S)CC1
InChI	InChI=1S/C12H18N2S2/c15-9-13-7-5-11-1-2-12(4-3-11)6-8-14-10-16/h11-12H,1-8H2/t11-,12+

InChI Key

GQSJCHSMDBWAQK-UHFFFAOYSA-N

Smiles

S=C=NCCC1CCC(CCN=C=S)CC1

InChI

InChI=1S/C12H18N2S2/c15-9-13-7-5-11-1-2-12(4-3-11)6-8-14-10-16/h11-12H,1-8H2/t11-,12+

Property Name	Value
Molecular Formula	C12H18N2S2
Molecular Weight	254.09
AlogP	3.78
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	24.72
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H18N2S2

Molecular Weight

254.09

AlogP

3.78

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

24.72

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	25029-11-2
NORMAN SUSDAT
PubChem	90694
ChemSpider	81885.0

Resources

Reference

CAS NUMBER

25029-11-2

NORMAN SUSDAT

PubChem

90694

ChemSpider

81885.0

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

TRANS-1,4-BIS(2-ISOTHIOCYANATOETHYL)CYCLOHEXANE

Structure

Physicochemical Descriptors

Cross References