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H45

Summary
Name:N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
Formula:C25 H25 N5 S2
Formal charge:0
Formula weight:459.63 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
OpenEye OEToolkits1.7.6N-[3-[2-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01s1cccc1C(=[N@H])Nc2cccc(c2)CCNCc3cc(ccc3)NC(=[N@H])c4sccc4
InChIInChI1.03InChI=1S/C25H25N5S2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)
InChIKeyInChI1.03XOPUOZGTJJXXTH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
SMILESCACTVS3.370N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
SMILES_CANONICALOpenEye OEToolkits1.7.6[H]/N=C(\c1cccs1)/Nc2cccc(c2)CCNCc3cccc(c3)N/C(=N\[H])/c4cccs4
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)NC(=N)c2cccs2)CCNCc3cccc(c3)NC(=N)c4cccs4

224931

数据于2024-09-11公开中

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