EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8535IQ0676
EPA CompTox	DTXSID50147717

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8535IQ0676

EPA CompTox

DTXSID50147717


InChI Key	QUBHCMPAOWIZMT-UHFFFAOYSA-N
Smiles	NC(N)=Nc1nc(CSC(N)=N)cs1
InChI	InChI=1S/C6H10N6S2/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10/h2H,1H2,(H3,9,10)(H4,7,8,11,12)

InChI Key

QUBHCMPAOWIZMT-UHFFFAOYSA-N

Smiles

NC(N)=Nc1nc(CSC(N)=N)cs1

InChI

InChI=1S/C6H10N6S2/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10/h2H,1H2,(H3,9,10)(H4,7,8,11,12)

Property Name	Value
Molecular Formula	C6H10N6S2
Molecular Weight	230.04
AlogP	0.58
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	124.66
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H10N6S2

Molecular Weight

230.04

AlogP

0.58

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

124.66

Heavy Atoms

14.0

Resources	Reference
NORMAN SUSDAT
FDA SRS	8535IQ0676
PubChem	1872420
ChemSpider	1448723.0

Resources

Reference

NORMAN SUSDAT

FDA SRS

8535IQ0676

PubChem

1872420

ChemSpider

1448723.0


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-((DIAMINOMETHYLIDENE)AMINO)THIAZOL-4-YL)METHYL CARBAMIMIDOTHIOATE

Structure

Physicochemical Descriptors

Cross References