7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),5,8,10-tetraene-3-thione

• ChemBase ID: 235721
• Molecular Formular: C9H8N4S
• Molecular Mass: 204.25162
• Monoisotopic Mass: 204.04696728
• SMILES: c12n(c(=S)[nH]n2)c2c(n1C)cccc2
• Canonical SMILES: Cn1c2n[nH]c(=S)n2c2c1cccc2
• InChI: InChI=1S/C9H8N4S/c1-12-6-4-2-3-5-7(6)13-8(12)10-11-9(13)14/h2-5H,1H3,(H,11,14)
• InChIKey: KKRXWMLLDAIWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene-3-thione
• IUPAC Traditional name: 7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene-3-thione
• Synonyms: 7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),5,9,11-tetraene-3-thione

Database IDs

• MDL Number: MFCD00196223
• PubChem SID: 164291631
• PubChem CID: 703960

CALCULATED PROPERTIES

• Acid pKa: 7.72376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1637814
• LogD (pH = 7.4): 2.0136633
• Log P: 2.1676981
• Molar Refractivity: 59.1394 cm^3
• Polarizability: 21.96032 Å^3
• Polar Surface Area: 30.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): 0.434

Product Information

• Purity: 95%