EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9072571

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9072571


InChI Key	PWZIYLLXMZBGQQ-UHFFFAOYSA-N
Smiles	Cn1nc(C)o/c/1=C/C=C(C#N)/C(=S)N1CCCC1
InChI	InChI=1S/C13H16N4OS/c1-10-15-16(2)12(18-10)6-5-11(9-14)13(19)17-7-3-4-8-17/h5-6H,3-4,7-8H2,1-2H3/b11-5+,12-6+

InChI Key

PWZIYLLXMZBGQQ-UHFFFAOYSA-N

Smiles

Cn1nc(C)o/c/1=C/C=C(C#N)/C(=S)N1CCCC1

InChI

InChI=1S/C13H16N4OS/c1-10-15-16(2)12(18-10)6-5-11(9-14)13(19)17-7-3-4-8-17/h5-6H,3-4,7-8H2,1-2H3/b11-5+,12-6+

Property Name	Value
Molecular Formula	C13H16N4O1S1
Molecular Weight	276.1
AlogP	2.0
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	51.86
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H16N4O1S1

Molecular Weight

276.1

AlogP

2.0

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

51.86

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	72361-42-3
NORMAN SUSDAT
PubChem	175040
ChemSpider	4946132.0

Resources

Reference

CAS NUMBER

72361-42-3

NORMAN SUSDAT

PubChem

175040

ChemSpider

4946132.0

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...

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Last update: Monday, 3 November 2025

PYRROLIDINE, 1-[2-CYANO-4-(3,5-DIMETHYL-1,3,4-OXADIAZOL-2(3H)-YLIDENE)-1-THIOXO-2-BUTENYL]-

Structure

Physicochemical Descriptors

Cross References