CAS 106531-35-5|5H-pyrido[3',2':5,6]pyrimido[2,1-b][1,3]thiazole-5-thione|5-thia-2,7,13-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),3,6,9,11-pentaene-8-thione|5-thia-2,7,13-triazatricyclo[7.4.0.0^{2,...

General Information

Structure

Molecular Formula

C₉H₅N₃S₂

Molecular Mass

219.2861

Exact Mass

218.99248918

Charge

InChI

InChI=1S/C9H5N3S2/c13-8-6-2-1-3-10-7(6)12-4-5-14-9(12)11-8/h1-5H

InChIKey

KRQRLEBPIZVJRT-UHFFFAOYSA-N

Canonic Smiles

S=c1nc2sccn2c2c1cccn2

Isomeric Smiles

n12c(nc(=S)c3cccnc13)scc2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.0994203

LogD (pH = 7.4)

2.1018953

Log P

2.101927

Molar Refractivity

62.9077

Polarizability

23.479305

Polar Surface Area

28.49

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

5-thia-2,7,13-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),3,6,9,11-pentaene-8-thione

Synonyms

5H-pyrido[3',2':5,6]pyrimido[2,1-b][1,3]thiazole-5-thione

IUPAC name

5-thia-2,7,13-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),3,6,9,11-pentaene-8-thione

Names and Identifiers

Registration numbers

MDL Number

PubChem CID

CAS Number

PubChem SID

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• Synonyms

• IUPAC name

Registration numbers

• MDL Number

• PubChem CID

• CAS Number

• PubChem SID

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:79217