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

• ChemBase ID: 79217
• Molecular Formular: C9H5N3S2
• Molecular Mass: 219.2861
• Monoisotopic Mass: 218.99248918
• SMILES: n12c(nc(=S)c3cccnc13)scc2
• Canonical SMILES: S=c1nc2sccn2c2c1cccn2
• 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106531-35-5
• MDL Number: MFCD00067820
• PubChem SID: 162043980
• PubChem CID: 2774844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0994203
• LogD (pH = 7.4): 2.1018953
• Log P: 2.101927
• Molar Refractivity: 62.9077 cm^3
• Polarizability: 23.479305 Å^3
• Polar Surface Area: 28.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true