4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(3-chloranyl-4-fluoranyl-phenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(3-chloranyl-4-fluoranyl-phenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[2-(azepan-1-yl)-2-oxo-ethyl]-N-(3-chloro-4-fluoro-phenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[2-(1-azepanyl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-[2-(azepan-1-yl)-2-keto-ethyl]-N-(3-chloro-4-fluoro-phenyl)piperazin-4-ium-1-carbothioamide Formula: C19H27ClFN4OS+ MolecularWeight: 413.960283

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=S)NC3=CC(=C(C=C3)F)Cl

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=S)NC3=CC(=C(C=C3)F)Cl

InChI

InChI=1S/C19H26ClFN4OS/c20-16-13-15(5-6-17(16)21)22-19(27)25-11-9-23(10-12-25)14-18(26)24-7-3-1-2-4-8-24/h5-6,13H,1-4,7-12,14H2,(H,22,27)/p+1