N-(4-butoxyphenyl)-5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-13-carbothioamide

• ChemBase ID: 182725
• Molecular Formular: C26H29N3O2S
• Molecular Mass: 447.59236
• Monoisotopic Mass: 447.19804818
• SMILES: c12n3c4c(c(=O)c1CCC2N(C(=S)Nc1ccc(cc1)OCCCC)CC3)cc(cc4)C
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=S)N1CCn2c3C1CCc3c(=O)c1c2ccc(c1)C
• InChI: InChI=1S/C26H29N3O2S/c1-3-4-15-31-19-8-6-18(7-9-19)27-26(32)29-14-13-28-22-11-5-17(2)16-21(22)25(30)20-10-12-23(29)24(20)28/h5-9,11,16,23H,3-4,10,12-15H2,1-2H3,(H,27,32)
• InChIKey: BPBTYYQMIRVLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butoxyphenyl)-5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraene-13-carbothioamide
• IUPAC Traditional name: N-(4-butoxyphenyl)-5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraene-13-carbothioamide

Database IDs

• PubChem SID: 164238635
• PubChem CID: 3132922

CALCULATED PROPERTIES

• Acid pKa: 9.3301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.608651
• LogD (pH = 7.4): 5.6038947
• Log P: 5.608712
• Molar Refractivity: 136.0427 cm^3
• Polarizability: 50.779053 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds