EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E4U52363JE
EPA CompTox	DTXSID0021335

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E4U52363JE

EPA CompTox

DTXSID0021335


InChI Key	RCGYDFVCAAKKNG-UHFFFAOYSA-N
Smiles	CN(C)CCN(Cc1ccsc1)c1ccccn1
InChI	InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3

InChI Key

RCGYDFVCAAKKNG-UHFFFAOYSA-N

Smiles

CN(C)CCN(Cc1ccsc1)c1ccccn1

InChI

InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3

Property Name	Value
Molecular Formula	C14H19N3S1
Molecular Weight	261.13
AlogP	2.71
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	19.37
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H19N3S1

Molecular Weight

261.13

AlogP

2.71

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

19.37

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	91-79-2
NORMAN SUSDAT
FDA SRS	E4U52363JE
PubChem	7066
ChemSpider	6799.0

Resources

Reference

CAS NUMBER

91-79-2

NORMAN SUSDAT

FDA SRS

E4U52363JE

PubChem

7066

ChemSpider

6799.0

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

THENYLDIAMINE

Structure

Physicochemical Descriptors

Cross References