18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-imine

• ChemBase ID: 229587
• Molecular Formular: C15H19N3S
• Molecular Mass: 273.39646
• Monoisotopic Mass: 273.12996862
• SMILES: c12c(nc3n(c1=N)CCCCC3)sc1c2CCCC1
• Canonical SMILES: N=c1c2c(sc3c2CCCC3)nc2n1CCCCC2
• InChI: InChI=1S/C15H19N3S/c16-14-13-10-6-3-4-7-11(10)19-15(13)17-12-8-2-1-5-9-18(12)14/h16H,1-9H2
• InChIKey: XPQWMGWXYPBSTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 18-thia-2,9-diazatetracyclo[9.7.0.0^3,^9.0^1^2,^1^7]octadeca-1(11),2,12(17)-trien-10-imine
• IUPAC Traditional name: 18-thia-2,9-diazatetracyclo[9.7.0.0^3,^9.0^1^2,^1^7]octadeca-1(11),2,12(17)-trien-10-imine
• Synonyms: 1,3,4,6,7,8,9,10-Octahydro-2H-12-thia-5a,11-diaza-cyclohepta[b]fluoren-5-ylideneamine

Database IDs

• MDL Number: MFCD00470004
• PubChem SID: 164285497
• PubChem CID: 810595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4330451
• LogD (pH = 7.4): 3.6113644
• Log P: 3.80645
• Molar Refractivity: 90.9399 cm^3
• Polarizability: 29.462854 Å^3
• Polar Surface Area: 39.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.217

Product Information

• Purity: 95%