EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HMY0CUP477
EPA CompTox	DTXSID90241001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HMY0CUP477

EPA CompTox

DTXSID90241001


InChI Key	VTNHXYJLRZHYLW-UHFFFAOYSA-N
Smiles	CC(C)c1c(Sc2c(C)scc2)nccn1
InChI	InChI=1S/C12H14N2S2/c1-8(2)11-12(14-6-5-13-11)16-10-4-7-15-9(10)3/h4-8H,1-3H3

InChI Key

VTNHXYJLRZHYLW-UHFFFAOYSA-N

Smiles

CC(C)c1c(Sc2c(C)scc2)nccn1

InChI

InChI=1S/C12H14N2S2/c1-8(2)11-12(14-6-5-13-11)16-10-4-7-15-9(10)3/h4-8H,1-3H3

Property Name	Value
Molecular Formula	C12H14N2S2
Molecular Weight	250.06
AlogP	4.12
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	25.78
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H14N2S2

Molecular Weight

250.06

AlogP

4.12

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

25.78

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	94201-16-8
NORMAN SUSDAT
FDA SRS	HMY0CUP477
PubChem	3023980
ChemSpider	2290012.0

Resources

Reference

CAS NUMBER

94201-16-8

NORMAN SUSDAT

FDA SRS

HMY0CUP477

PubChem

3023980

ChemSpider

2290012.0

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

2-(1-METHYLETHYL)-3-((2-METHYL-3-THIENYL)THIO)PYRAZINE

Structure

Physicochemical Descriptors

Cross References