13-[4-(methylsulfanyl)phenyl]-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine

• ChemBase ID: 61145
• Molecular Formular: C16H15N5S
• Molecular Mass: 309.3888
• Monoisotopic Mass: 309.10481651
• SMILES: n12c(NC(=NC1c1ccc(SC)cc1)N)nc1c2cccc1
• Canonical SMILES: CSc1ccc(cc1)C1N=C(N)Nc2n1c1ccccc1n2
• InChI: InChI=1S/C16H15N5S/c1-22-11-8-6-10(7-9-11)14-19-15(17)20-16-18-12-4-2-3-5-13(12)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)
• InChIKey: ZDQCXXMCGVTOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-[4-(methylsulfanyl)phenyl]-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• IUPAC Traditional name: 13-[4-(methylsulfanyl)phenyl]-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• Synonyms: 4-[4-(Methylthio)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

Database IDs

• MDL Number: MFCD06603439
• PubChem SID: 162026886
• PubChem CID: 6062898

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1177306
• LogD (pH = 7.4): 3.5857742
• Log P: 3.8721426
• Molar Refractivity: 90.0942 cm^3
• Polarizability: 35.07805 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false