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

Systemtic Name: N-tert-butyl-2-[4-[(3-chloranyl-2-methyl-phenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(3-chloro-2-methyl-phenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[(3-chloro-2-methylanilino)-sulfanylidenemethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(3-chloro-2-methylphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[(3-chloro-2-methyl-phenyl)thiocarbamoyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C19H30ClN4OS+ MolecularWeight: 397.9857

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)NC(=S)N2CCC[NH+](CC2)CC(=O)NC(C)(C)C

Isomeric SMILES

CC1=C(C=CC=C1Cl)NC(=S)N2CCC[NH+](CC2)CC(=O)NC(C)(C)C

InChI

InChI=1S/C19H29ClN4OS/c1-14-15(20)7-5-8-16(14)21-18(26)24-10-6-9-23(11-12-24)13-17(25)22-19(2,3)4/h5,7-8H,6,9-13H2,1-4H3,(H,21,26)(H,22,25)/p+1