EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40192190

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40192190


InChI Key	XNQTUNHFIIWKKQ-UHFFFAOYSA-N
Smiles	CC(C)(C)Nc1nncs1
InChI	InChI=1S/C6H11N3S/c1-6(2,3)8-5-9-7-4-10-5/h4H,1-3H3,(H,8,9)

InChI Key

XNQTUNHFIIWKKQ-UHFFFAOYSA-N

Smiles

CC(C)(C)Nc1nncs1

InChI

InChI=1S/C6H11N3S/c1-6(2,3)8-5-9-7-4-10-5/h4H,1-3H3,(H,8,9)

Property Name	Value
Molecular Formula	C6H11N3S1
Molecular Weight	157.07
AlogP	1.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	41.04
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H11N3S1

Molecular Weight

157.07

AlogP

1.17

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

41.04

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	38917-37-2
NORMAN SUSDAT
PubChem	11970490
ChemSpider	10143873.0

Resources

Reference

CAS NUMBER

38917-37-2

NORMAN SUSDAT

PubChem

11970490

ChemSpider

10143873.0

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

N-TERT-BUTYL-1,3,4-THIADIAZOL-2-AMINE

Structure

Physicochemical Descriptors

Cross References