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

Systemtic Name: N-tert-butyl-2-[4-[(2-fluorophenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(2-fluorophenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[(2-fluoroanilino)-sulfanylidenemethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(2-fluorophenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[(2-fluorophenyl)thiocarbamoyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C18H28FN4OS+ MolecularWeight: 367.504523

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NC2=CC=CC=C2F

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NC2=CC=CC=C2F

InChI

InChI=1S/C18H27FN4OS/c1-18(2,3)21-16(24)13-22-9-6-10-23(12-11-22)17(25)20-15-8-5-4-7-14(15)19/h4-5,7-8H,6,9-13H2,1-3H3,(H,20,25)(H,21,24)/p+1