CAS 16162-28-0|4,10-dithia-6,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5,8,11-pentaene-5,11-diamine|[1,3]Thiazolo[5,4-f][1,3]benzothiazole-2,6-diamine|4,10-dithia-6,12-diazatricyclo[7.3.0.0^{3,7}...

General Information

Structure

Molecular Formula

C₈H₆N₄S₂

Molecular Mass

222.29004

Exact Mass

222.00338821

Charge

InChI

InChI=1S/C8H6N4S2/c9-7-11-3-1-5-4(2-6(3)14-7)12-8(10)13-5/h1-2H,(H2,9,11)(H2,10,12)

InChIKey

ZLPFCTALWYMMQL-UHFFFAOYSA-N

Canonic Smiles

Nc1nc2c(s1)cc1c(c2)sc(n1)N

Isomeric Smiles

c1c2c(cc3c1sc(n3)N)sc(n2)N

Calculated Properties

JChem

Acid pKa

16.039516

H Acceptors

H Donor

LogD (pH = 5.5)

1.9289804

LogD (pH = 7.4)

1.9638879

Log P

1.9643458

Molar Refractivity

56.5468

Polarizability

23.172966

Polar Surface Area

77.82

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4,10-dithia-6,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5,8,11-pentaene-5,11-diamine 4,10-dithia-6,12-diazatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),5,8,11-pentaene-5,11-diamine

Synonyms

[1,3]Thiazolo[5,4-f][1,3]benzothiazole-2,6-diaminebenzo[1,2-d:4,5-d']bis(thiazole)-2,6-diamine

IUPAC name

4,10-dithia-6,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5,8,11-pentaene-5,11-diamine 4,10-dithia-6,12-diazatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),5,8,11-pentaene-5,11-diamine

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties