EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90916646

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90916646


InChI Key	QFLWKLAYLMEBKH-UHFFFAOYSA-N
Smiles	Cl.O=C1N(C(=S)NC1CCNC(=N)N)C=2C=CC=CC2
InChI	InChI=1/C12H15N5OS.ClH/c13-11(14)15-7-6-9-10(18)17(12(19)16-9)8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H,16,19)(H4,13,14,15);1H

InChI Key

QFLWKLAYLMEBKH-UHFFFAOYSA-N

Smiles

Cl.O=C1N(C(=S)NC1CCNC(=N)N)C=2C=CC=CC2

InChI

InChI=1/C12H15N5OS.ClH/c13-11(14)15-7-6-9-10(18)17(12(19)16-9)8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H,16,19)(H4,13,14,15);1H

Property Name	Value
Molecular Formula	C12H15N5OS
Molecular Weight	313.08
AlogP	0.98
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	94.57
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H15N5OS

Molecular Weight

313.08

AlogP

0.98

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

94.57

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94023-04-8
NORMAN SUSDAT
PubChem	3023327

Resources

Reference

CAS NUMBER

94023-04-8

NORMAN SUSDAT

PubChem

3023327

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-(5-OXO-1-PHENYL-2-THIOXOIMIDAZOLIDIN-4-YL)ETHYL]GUANIDINE MONOHYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References