EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LP537SSY4B
EPA CompTox	DTXSID2065545

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LP537SSY4B

EPA CompTox

DTXSID2065545


InChI Key	SKCIXVXNJSASNY-UHFFFAOYSA-N
Smiles	CCN(CC)C(=S)SCNC(=O)NCSC(=S)N(CC)CC
InChI	InChI=1S/C13H26N4OS4/c1-5-16(6-2)12(19)21-9-14-11(18)15-10-22-13(20)17(7-3)8-4/h5-10H2,1-4H3,(H2,14,15,18)

InChI Key

SKCIXVXNJSASNY-UHFFFAOYSA-N

Smiles

CCN(CC)C(=S)SCNC(=O)NCSC(=S)N(CC)CC

InChI

InChI=1S/C13H26N4OS4/c1-5-16(6-2)12(19)21-9-14-11(18)15-10-22-13(20)17(7-3)8-4/h5-10H2,1-4H3,(H2,14,15,18)

Property Name	Value
Molecular Formula	C13H26N4O1S4
Molecular Weight	382.1
AlogP	3.12
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	51.1
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H26N4O1S4

Molecular Weight

382.1

AlogP

3.12

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

51.1

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	13575-60-5
NORMAN SUSDAT
FDA SRS	LP537SSY4B
PubChem	83591
ChemSpider	75421.0

Resources

Reference

CAS NUMBER

13575-60-5

NORMAN SUSDAT

FDA SRS

LP537SSY4B

PubChem

83591

ChemSpider

75421.0

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, 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

CARBAMIC ACID, DIETHYLDITHIO-, DIESTER WITH 1,3-BIS(MERCAPTOMETHYL)UREA

Structure

Physicochemical Descriptors

Cross References