2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-10-thione

• ChemBase ID: 114349
• Molecular Formular: C12H9N3S
• Molecular Mass: 227.28496
• Monoisotopic Mass: 227.0517183
• SMILES: c1(=S)[nH]c2c([nH]c3c1cccc3)nccc2
• Canonical SMILES: S=c1[nH]c2cccnc2[nH]c2c1cccc2
• InChI: InChI=1S/C12H9N3S/c16-12-8-4-1-2-5-9(8)14-11-10(15-12)6-3-7-13-11/h1-7H,(H,13,14)(H,15,16)
• InChIKey: DAMKLONWIZWQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-10-thione
• IUPAC Traditional name: 2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-10-thione
• Synonyms: 5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepine-6-thione

Database IDs

• MDL Number: MFCD16652731
• PubChem SID: 162099395
• PubChem CID: 45496229

CALCULATED PROPERTIES

• Acid pKa: 10.682295
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7256975
• LogD (pH = 7.4): 2.797246
• Log P: 2.7984653
• Molar Refractivity: 70.1672 cm^3
• Polarizability: 25.846561 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.712

Product Information

• Purity: 95+%