EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2VJ8DVS4KC
EPA CompTox	DTXSID30241303

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2VJ8DVS4KC

EPA CompTox

DTXSID30241303


InChI Key	IKZUKWVJEAFQBN-UHFFFAOYSA-N
Smiles	CCSCCSCCNC(=O)N
InChI	InChI=1S/C7H16N2OS2/c1-2-11-5-6-12-4-3-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)

InChI Key

IKZUKWVJEAFQBN-UHFFFAOYSA-N

Smiles

CCSCCSCCNC(=O)N

InChI

InChI=1S/C7H16N2OS2/c1-2-11-5-6-12-4-3-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)

Property Name	Value
Molecular Formula	C7H16N2O1S2
Molecular Weight	208.07
AlogP	1.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	56.11
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H16N2O1S2

Molecular Weight

208.07

AlogP

1.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

56.11

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	94248-91-6
NORMAN SUSDAT
FDA SRS	2VJ8DVS4KC
PubChem	3024161
ChemSpider	2290149.0

Resources

Reference

CAS NUMBER

94248-91-6

NORMAN SUSDAT

FDA SRS

2VJ8DVS4KC

PubChem

3024161

ChemSpider

2290149.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(2-((2-(ETHYLTHIO)ETHYL)THIO)ETHYL)UREA

Structure

Physicochemical Descriptors

Cross References