EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8S7FU32R3F
EPA CompTox	DTXSID6068561

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8S7FU32R3F

EPA CompTox

DTXSID6068561


InChI Key	UMEJBYJALNGUQF-UHFFFAOYSA-N
Smiles	CNc1nnc(s1)C(C)(C)C
InChI	InChI=1S/C7H13N3S/c1-7(2,3)5-9-10-6(8-4)11-5/h1-4H3,(H,8,10)

InChI Key

UMEJBYJALNGUQF-UHFFFAOYSA-N

Smiles

CNc1nnc(s1)C(C)(C)C

InChI

InChI=1S/C7H13N3S/c1-7(2,3)5-9-10-6(8-4)11-5/h1-4H3,(H,8,10)

Property Name	Value
Molecular Formula	C7H13N3S1
Molecular Weight	171.08
AlogP	1.3
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	41.04
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H13N3S1

Molecular Weight

171.08

AlogP

1.3

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

41.04

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	50608-12-3
NORMAN SUSDAT
FDA SRS	8S7FU32R3F
PubChem	170866
ChemSpider	149384.0

Resources

Reference

CAS NUMBER

50608-12-3

NORMAN SUSDAT

FDA SRS

8S7FU32R3F

PubChem

170866

ChemSpider

149384.0

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...

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

Last update: Monday, 3 November 2025

1,3,4-THIADIAZOL-2-AMINE, 5-(1,1-DIMETHYLETHYL)-N-METHYL-

Structure

Physicochemical Descriptors

Cross References