EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3B8KGI239I
EPA CompTox	DTXSID8034401

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3B8KGI239I

EPA CompTox

DTXSID8034401


InChI Key	PRLVTUNWOQKEAI-UHFFFAOYSA-N
Smiles	CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2
InChI	InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3

InChI Key

PRLVTUNWOQKEAI-UHFFFAOYSA-N

Smiles

CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2

InChI

InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3

Property Name	Value
Molecular Formula	C16H23N3OS
Molecular Weight	305.16
AlogP	4.18
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	35.91
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H23N3OS

Molecular Weight

305.16

AlogP

4.18

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

35.91

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	69327-76-0
NORMAN SUSDAT
FDA SRS	3B8KGI239I
PubChem	50367

Resources

Reference

CAS NUMBER

69327-76-0

NORMAN SUSDAT

FDA SRS

3B8KGI239I

PubChem

50367

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References