EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W472RVB1NU
EPA CompTox	DTXSID1041394

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W472RVB1NU

EPA CompTox

DTXSID1041394


InChI Key	VILGDADBAQFRJE-UHFFFAOYSA-N
Smiles	CC(C)(C)N(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1
InChI	InChI=1S/C18H17N3S4/c1-18(2,3)21(24-16-19-12-8-4-6-10-14(12)22-16)25-17-20-13-9-5-7-11-15(13)23-17/h4-11H,1-3H3

InChI Key

VILGDADBAQFRJE-UHFFFAOYSA-N

Smiles

CC(C)(C)N(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1

InChI

InChI=1S/C18H17N3S4/c1-18(2,3)21(24-16-19-12-8-4-6-10-14(12)22-16)25-17-20-13-9-5-7-11-15(13)23-17/h4-11H,1-3H3

Property Name	Value
Molecular Formula	C18H17N3S4
Molecular Weight	403.03
AlogP	6.72
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	4.0
Polar Surface Area	29.02
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H17N3S4

Molecular Weight

403.03

AlogP

6.72

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

4.0

Polar Surface Area

29.02

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	3741-80-8
NORMAN SUSDAT
FDA SRS	W472RVB1NU
PubChem	77344
ChemSpider	69761.0

Resources

Reference

CAS NUMBER

3741-80-8

NORMAN SUSDAT

FDA SRS

W472RVB1NU

PubChem

77344

ChemSpider

69761.0

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

2-BENZOTHIAZOLESULFENAMIDE, N-(2-BENZOTHIAZOLYLTHIO)-N-(1,1-DIMETHYLETHYL)-

Structure

Physicochemical Descriptors

Cross References