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

• ChemBase ID: 239841
• Molecular Formular: C19H20N4O2S2
• Molecular Mass: 400.5177
• Monoisotopic Mass: 400.1027679
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)C)SCC(=O)NN)sc1c2CCCC1
• Canonical SMILES: NNC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1)C)CCCC3
• InChI: InChI=1S/C19H20N4O2S2/c1-11-6-8-12(9-7-11)23-18(25)16-13-4-2-3-5-14(13)27-17(16)21-19(23)26-10-15(24)22-20/h6-9H,2-5,10,20H2,1H3,(H,22,24)
• InChIKey: GBIPUGBTCPRKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methylphenyl)-3-oxo-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-{[4-(4-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetohydrazide
• Synonyms: 2-{[4-(4-methylphenyl)-3-oxo-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: MFCD07364322
• PubChem SID: 164295751
• PubChem CID: 16637126

CALCULATED PROPERTIES

• Acid pKa: 11.727497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.134156
• LogD (pH = 7.4): 4.136728
• Log P: 4.13678
• Molar Refractivity: 111.2492 cm^3
• Polarizability: 41.11546 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.581

Product Information

• Purity: 95%