EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X92J960C7P
EPA CompTox	DTXSID20198175

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X92J960C7P

EPA CompTox

DTXSID20198175


InChI Key	JYCBKPOKWDDOOV-UHFFFAOYSA-N
Smiles	CCCCOc1ccc(NC(=S)Nc2ccc(cc2)N(C)C)cc1
InChI	InChI=1S/C19H25N3OS/c1-4-5-14-23-18-12-8-16(9-13-18)21-19(24)20-15-6-10-17(11-7-15)22(2)3/h6-13H,4-5,14H2,1-3H3,(H2,20,21,24)

InChI Key

JYCBKPOKWDDOOV-UHFFFAOYSA-N

Smiles

CCCCOc1ccc(NC(=S)Nc2ccc(cc2)N(C)C)cc1

InChI

InChI=1S/C19H25N3OS/c1-4-5-14-23-18-12-8-16(9-13-18)21-19(24)20-15-6-10-17(11-7-15)22(2)3/h6-13H,4-5,14H2,1-3H3,(H2,20,21,24)

Property Name	Value
Molecular Formula	C19H25N3O1S1
Molecular Weight	343.17
AlogP	4.74
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	36.53
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H25N3O1S1

Molecular Weight

343.17

AlogP

4.74

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

36.53

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	500-89-0
NORMAN SUSDAT
FDA SRS	X92J960C7P
PubChem	3002003
ChemSpider	2273221.0

Resources

Reference

CAS NUMBER

500-89-0

NORMAN SUSDAT

FDA SRS

X92J960C7P

PubChem

3002003

ChemSpider

2273221.0

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

THIAMBUTOSINE

Structure

Physicochemical Descriptors

Cross References