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

• ChemBase ID: 57974
• Molecular Formular: C8H6N4S2
• Molecular Mass: 222.29004
• Monoisotopic Mass: 222.00338821
• SMILES: c1c2c(cc3c1sc(n3)N)sc(n2)N
• Canonical SMILES: Nc1nc2c(s1)cc1c(c2)sc(n1)N
• 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

NAMES AND DATABASE IDS

Names

• 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[7.3.0.0^3,^7]dodeca-1,3(7),5,8,11-pentaene-5,11-diamine
• 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[7.3.0.0^3,^7]dodeca-1,3(7),5,8,11-pentaene-5,11-diamine
• Synonyms: [1,3]Thiazolo[5,4-f][1,3]benzothiazole-2,6-diamine; benzo[1,2-d:4,5-d']bis(thiazole)-2,6-diamine

Database IDs

• CAS Number: 16162-28-0
• MDL Number: MFCD00465256
• PubChem SID: 162062737
• PubChem CID: 613738

CALCULATED PROPERTIES

• Acid pKa: 16.039516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9289804
• LogD (pH = 7.4): 1.9638879
• Log P: 1.9643458
• Molar Refractivity: 56.5468 cm^3
• Polarizability: 23.172966 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false