2-({3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetohydrazide

• ChemBase ID: 239845
• Molecular Formular: C18H18N4O2S2
• Molecular Mass: 386.49112
• Monoisotopic Mass: 386.08711784
• SMILES: c12c(nc(n(c1=O)c1ccccc1)SCC(=O)NN)sc1c2CCCC1
• Canonical SMILES: NNC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCC3
• InChI: InChI=1S/C18H18N4O2S2/c19-21-14(23)10-25-18-20-16-15(12-8-4-5-9-13(12)26-16)17(24)22(18)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,19H2,(H,21,23)
• InChIKey: XTKJPOXWAYBBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetohydrazide
• IUPAC Traditional name: 2-({3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetohydrazide
• Synonyms: 2-({3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetohydrazide

Database IDs

• MDL Number: MFCD00519031
• PubChem SID: 164295755
• PubChem CID: 16637128

CALCULATED PROPERTIES

• Acid pKa: 11.763221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.620734
• LogD (pH = 7.4): 3.623308
• Log P: 3.6233582
• Molar Refractivity: 106.208 cm^3
• Polarizability: 39.355793 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.082

Product Information

• Purity: 95%