{[(8E)-13,14-dimethoxy-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}thiourea

• ChemBase ID: 184892
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: C12=C(N3C(c4c(cc(c(c4)OC)OC)CC3)C/C/1=N\NC(=S)N)CCCC2=O
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2C/C(=N\NC(=S)N)/C2=C1CCCC2=O
• InChI: InChI=1S/C20H24N4O3S/c1-26-17-8-11-6-7-24-14-4-3-5-16(25)19(14)13(22-23-20(21)28)10-15(24)12(11)9-18(17)27-2/h8-9,15H,3-7,10H2,1-2H3,(H3,21,23,28)/b22-13+
• InChIKey: XNXJHLYSZZJFMF-LPYMAVHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(8E)-13,14-dimethoxy-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}thiourea
• IUPAC Traditional name: [(8E)-13,14-dimethoxy-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]aminothiourea

Database IDs

• PubChem SID: 164240802
• PubChem CID: 9661388

CALCULATED PROPERTIES

• Acid pKa: 11.654288
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1272166
• LogD (pH = 7.4): 2.1805167
• Log P: 2.1812437
• Molar Refractivity: 112.9889 cm^3
• Polarizability: 42.60893 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds