EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C33HP08GV7
EPA CompTox	DTXSID701005391

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C33HP08GV7

EPA CompTox

DTXSID701005391


InChI Key	UORBMPNLYIVOCG-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2SN1CCCN
InChI	InChI=1/C10H12N2OS/c11-6-3-7-12-10(13)8-4-1-2-5-9(8)14-12/h1-2,4-5H,3,6-7,11H2

InChI Key

UORBMPNLYIVOCG-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2SN1CCCN

InChI

InChI=1/C10H12N2OS/c11-6-3-7-12-10(13)8-4-1-2-5-9(8)14-12/h1-2,4-5H,3,6-7,11H2

Property Name	Value
Molecular Formula	C10H12N2OS
Molecular Weight	208.07
AlogP	1.41
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	48.02
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H12N2OS

Molecular Weight

208.07

AlogP

1.41

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

48.02

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	85030-09-7
NORMAN SUSDAT
FDA SRS	C33HP08GV7
PubChem	16205558

Resources

Reference

CAS NUMBER

85030-09-7

NORMAN SUSDAT

FDA SRS

C33HP08GV7

PubChem

16205558

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-(3-AMINOPROPYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE

Structure

Physicochemical Descriptors

Cross References