EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	QJ9N8049ND
EPA CompTox	DTXSID0060222

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

QJ9N8049ND

EPA CompTox

DTXSID0060222


InChI Key	WJAASTDRAAMYNK-UHFFFAOYSA-N
Smiles	[Cl-].NC(=N)SCc1ccccc1.[H+]
InChI	InChI=1S/C8H10N2S/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)

InChI Key

WJAASTDRAAMYNK-UHFFFAOYSA-N

Smiles

[Cl-].NC(=N)SCc1ccccc1.[H+]

InChI

InChI=1S/C8H10N2S/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)

Property Name	Value
Molecular Formula	C8H10N2S1
Molecular Weight	166.06
AlogP	1.81
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.87
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H10N2S1

Molecular Weight

166.06

AlogP

1.81

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

49.87

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	538-28-3
NORMAN SUSDAT
FDA SRS	QJ9N8049ND
ChemSpider	10395.0

Resources

Reference

CAS NUMBER

538-28-3

NORMAN SUSDAT

FDA SRS

QJ9N8049ND

ChemSpider

10395.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CARBAMIMIDOTHIOIC ACID, PHENYLMETHYL ESTER, MONOHYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References