4-{8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}piperazine-1-carbaldehyde

• ChemBase ID: 240027
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: c12c(sc3c2CCCC3)ncnc1N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)c1ncnc2c1c1CCCCc1s2
• InChI: InChI=1S/C15H18N4OS/c20-10-18-5-7-19(8-6-18)14-13-11-3-1-2-4-12(11)21-15(13)17-9-16-14/h9-10H,1-8H2
• InChIKey: SXCSEHLADZXDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-{8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperazine-1-carbaldehyde
• Synonyms: 4-{8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-yl}piperazine-1-carbaldehyde

Database IDs

• MDL Number: MFCD01089249
• PubChem SID: 164295937
• PubChem CID: 912930

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.599701
• LogD (pH = 7.4): 2.6056561
• Log P: 2.6057324
• Molar Refractivity: 84.0082 cm^3
• Polarizability: 31.370495 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.023

Product Information

• Purity: 95%