EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GPP4Q8300Z
EPA CompTox	DTXSID30211142

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GPP4Q8300Z

EPA CompTox

DTXSID30211142


InChI Key	ULNVBRUIKLYGDF-UHFFFAOYSA-N
Smiles	Cc1ccc(NC(=S)Nc2ccc(C)cc2)cc1
InChI	InChI=1S/C15H16N2S/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)

InChI Key

ULNVBRUIKLYGDF-UHFFFAOYSA-N

Smiles

Cc1ccc(NC(=S)Nc2ccc(C)cc2)cc1

InChI

InChI=1S/C15H16N2S/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)

Property Name	Value
Molecular Formula	C15H16N2S1
Molecular Weight	256.1
AlogP	4.11
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	24.06
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H16N2S1

Molecular Weight

256.1

AlogP

4.11

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

24.06

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	621-01-2
NORMAN SUSDAT
FDA SRS	GPP4Q8300Z
PubChem	688021
ChemSpider	599516.0

Resources

Reference

CAS NUMBER

621-01-2

NORMAN SUSDAT

FDA SRS

GPP4Q8300Z

PubChem

688021

ChemSpider

599516.0

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

CARBANILIDE, 4,4'-DIMETHYLTHIO-

Structure

Physicochemical Descriptors

Cross References