N-tert-butyl-2-[4-[(3-chloranyl-4-fluoranyl-phenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[(3-chloranyl-4-fluoranyl-phenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(3-chloro-4-fluoro-phenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[(3-chloro-4-fluoroanilino)-sulfanylidenemethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(3-chloro-4-fluorophenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[(3-chloro-4-fluoro-phenyl)thiocarbamoyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C18H27ClFN4OS+ MolecularWeight: 401.949583

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NC2=CC(=C(C=C2)F)Cl

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NC2=CC(=C(C=C2)F)Cl

InChI

InChI=1S/C18H26ClFN4OS/c1-18(2,3)22-16(25)12-23-7-4-8-24(10-9-23)17(26)21-13-5-6-15(20)14(19)11-13/h5-6,11H,4,7-10,12H2,1-3H3,(H,21,26)(H,22,25)/p+1