EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4052348

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4052348


InChI Key	XGPMVIYCGUOGIO-UHFFFAOYSA-N
Smiles	CCSc1nnc(s1)N=Nc1c(NC(=O)C)cc(cc1)N(CC)Cc1ccccc1
InChI	InChI=1S/C21H24N6OS2/c1-4-27(14-16-9-7-6-8-10-16)17-11-12-18(19(13-17)22-15(3)28)23-24-20-25-26-21(30-20)29-5-2/h6-13H,4-5,14H2,1-3H3,(H,22,28)/b24-23+

InChI Key

XGPMVIYCGUOGIO-UHFFFAOYSA-N

Smiles

CCSc1nnc(s1)N=Nc1c(NC(=O)C)cc(cc1)N(CC)Cc1ccccc1

InChI

InChI=1S/C21H24N6OS2/c1-4-27(14-16-9-7-6-8-10-16)17-11-12-18(19(13-17)22-15(3)28)23-24-20-25-26-21(30-20)29-5-2/h6-13H,4-5,14H2,1-3H3,(H,22,28)/b24-23+

Property Name	Value
Molecular Formula	C21H24N6O1S2
Molecular Weight	440.15
AlogP	6.7
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	86.33
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H24N6O1S2

Molecular Weight

440.15

AlogP

6.7

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

86.33

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	67338-62-9
NORMAN SUSDAT
PubChem	105417
ChemSpider	95073.0

Resources

Reference

CAS NUMBER

67338-62-9

NORMAN SUSDAT

PubChem

105417

ChemSpider

95073.0

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

N-[5-[ETHYL(PHENYLMETHYL)AMINO]-2-[[5-(ETHYLTHIO)-1,3,4-THIADIAZOL-2-YL]AZO]PHENYL]ACETAMIDE

Structure

Physicochemical Descriptors

Cross References