EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80424381

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80424381


InChI Key	NYVQQTOGYLBBDQ-UHFFFAOYSA-N
Smiles	CC(CC1=CC=CS1)N
InChI	InChI=1S/C7H11NS/c1-6(8)5-7-3-2-4-9-7/h2-4,6H,5,8H2,1H3

InChI Key

NYVQQTOGYLBBDQ-UHFFFAOYSA-N

Smiles

CC(CC1=CC=CS1)N

InChI

InChI=1S/C7H11NS/c1-6(8)5-7-3-2-4-9-7/h2-4,6H,5,8H2,1H3

Property Name	Value
Molecular Formula	C7H11N1S1
Molecular Weight	141.06
AlogP	1.64
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	26.02
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H11N1S1

Molecular Weight

141.06

AlogP

1.64

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

26.02

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	30433-93-3
NORMAN SUSDAT
PubChem	6484133
ChemSpider	4984575.0

Resources

Reference

CAS NUMBER

30433-93-3

NORMAN SUSDAT

PubChem

6484133

ChemSpider

4984575.0

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

1-METHYL-2-THIOPHEN-2-YL-ETHYLAMINE

Structure

Physicochemical Descriptors

Cross References