4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-N-cyclooctyl-1,4-diazepan-4-ium-1-carbothioamide

Systemtic Name: 4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-N-cyclooctyl-1,4-diazepan-4-ium-1-carbothioamide Openeye Name: 4-[(2-chloro-6-fluoro-phenyl)methyl]-N-cyclooctyl-1,4-diazepan-4-ium-1-carbothioamide CAS Name: 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-1,4-diazepan-4-ium-1-carbothioamide IUPAC Name: 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-1,4-diazepan-4-ium-1-carbothioamide Traditional Name: 4-(2-chloro-6-fluoro-benzyl)-N-cyclooctyl-1,4-diazepan-4-ium-1-carbothioamide Formula: C21H32ClFN3S+ MolecularWeight: 413.015283

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CCC1)NC(=S)N2CCC[NH+](CC2)CC3=C(C=CC=C3Cl)F

Isomeric SMILES

C1CCCC(CCC1)NC(=S)N2CCC[NH+](CC2)CC3=C(C=CC=C3Cl)F

InChI

InChI=1S/C21H31ClFN3S/c22-19-10-6-11-20(23)18(19)16-25-12-7-13-26(15-14-25)21(27)24-17-8-4-2-1-3-5-9-17/h6,10-11,17H,1-5,7-9,12-16H2,(H,24,27)/p+1