EcoDrugPlus


Synonyms	Dithiazanine Dithiazanine cation Dithiazanine ion
Status
Molecule Category	Free-form
UNII	5L7E7IY5EH
EPA CompTox	DTXSID0048264

Synonyms

Dithiazanine

Dithiazanine cation

Dithiazanine ion

Status

Molecule Category

Free-form

UNII

5L7E7IY5EH

EPA CompTox

DTXSID0048264


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	FYXWDSGGZAMYFZ-UHFFFAOYSA-N
Smiles	CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
InChI	InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1

InChI Key

FYXWDSGGZAMYFZ-UHFFFAOYSA-N

Smiles

CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21

InChI

InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1

Property Name	Value
Molecular Formula	C23H23N2S2+
Molecular Weight	391.59
AlogP	6.25
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	7.12
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H23N2S2+

Molecular Weight

391.59

AlogP

6.25

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

7.12

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

27.0

Resources	Reference
ChEBI	52787
ChEMBL	CHEMBL1185568
DrugBank	DB11516
DrugCentral	930
FDA SRS	5L7E7IY5EH
PubChem	10579
SureChEMBL	SCHEMBL1567134
ZINC	ZINC000001628132

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL

ZINC


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).

DITHIAZANINE

Structure

Physicochemical Descriptors

Cross References