EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q3J2P65KWU
EPA CompTox	DTXSID2062585

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q3J2P65KWU

EPA CompTox

DTXSID2062585


InChI Key	WSCQSKLSWOQFNU-UHFFFAOYSA-N
Smiles	CCCCN1CNC(=S)NC1
InChI	InChI=1S/C7H15N3S/c1-2-3-4-10-5-8-7(11)9-6-10/h2-6H2,1H3,(H2,8,9,11)

InChI Key

WSCQSKLSWOQFNU-UHFFFAOYSA-N

Smiles

CCCCN1CNC(=S)NC1

InChI

InChI=1S/C7H15N3S/c1-2-3-4-10-5-8-7(11)9-6-10/h2-6H2,1H3,(H2,8,9,11)

Property Name	Value
Molecular Formula	C7H15N3S1
Molecular Weight	173.1
AlogP	0.89
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	27.63
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H15N3S1

Molecular Weight

173.1

AlogP

0.89

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

27.63

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2669-95-6
NORMAN SUSDAT
FDA SRS	Q3J2P65KWU
PubChem	3034134
ChemSpider	2298642.0

Resources

Reference

CAS NUMBER

2669-95-6

NORMAN SUSDAT

FDA SRS

Q3J2P65KWU

PubChem

3034134

ChemSpider

2298642.0

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

1,3,5-TRIAZINE-2(1H)-THIONE, 5-BUTYLTETRAHYDRO-

Structure

Physicochemical Descriptors

Cross References