EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F24YBM651S
EPA CompTox	DTXSID4059544

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F24YBM651S

EPA CompTox

DTXSID4059544


InChI Key	KNRMURHAZMNRGD-UHFFFAOYSA-N
Smiles	S=C(NCc1ccccc1)C(=S)NCc1ccccc1
InChI	InChI=1S/C16H16N2S2/c19-15(17-11-13-7-3-1-4-8-13)16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)

InChI Key

KNRMURHAZMNRGD-UHFFFAOYSA-N

Smiles

S=C(NCc1ccccc1)C(=S)NCc1ccccc1

InChI

InChI=1S/C16H16N2S2/c19-15(17-11-13-7-3-1-4-8-13)16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)

Property Name	Value
Molecular Formula	C16H16N2S2
Molecular Weight	300.08
AlogP	3.22
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	24.06
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H16N2S2

Molecular Weight

300.08

AlogP

3.22

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

24.06

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	122-65-6
NORMAN SUSDAT
FDA SRS	F24YBM651S
PubChem	678653
ChemSpider	591137.0

Resources

Reference

CAS NUMBER

122-65-6

NORMAN SUSDAT

FDA SRS

F24YBM651S

PubChem

678653

ChemSpider

591137.0

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, 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

ETHANEDITHIOAMIDE, N,N'-BIS(PHENYLMETHYL)-

Structure

Physicochemical Descriptors

Cross References