N-tert-butyl-2-[4-[(4-fluorophenyl)methylcarbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[(4-fluorophenyl)methylcarbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(4-fluorophenyl)methylcarbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[[(4-fluorophenyl)methylamino]-sulfanylidenemethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(4-fluorophenyl)methylcarbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[(4-fluorobenzyl)thiocarbamoyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C19H30FN4OS+ MolecularWeight: 381.531103

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NCC2=CC=C(C=C2)F

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NCC2=CC=C(C=C2)F

InChI

InChI=1S/C19H29FN4OS/c1-19(2,3)22-17(25)14-23-9-4-10-24(12-11-23)18(26)21-13-15-5-7-16(20)8-6-15/h5-8H,4,9-14H2,1-3H3,(H,21,26)(H,22,25)/p+1