(2S)-N-(2-chloranyl-5-nitro-phenyl)-4-methyl-2-phenyl-piperazin-4-ium-1-carbothioamide

Systemtic Name: (2S)-N-(2-chloranyl-5-nitro-phenyl)-4-methyl-2-phenyl-piperazin-4-ium-1-carbothioamide Openeye Name: (2S)-N-(2-chloro-5-nitro-phenyl)-4-methyl-2-phenyl-piperazin-4-ium-1-carbothioamide CAS Name: (2S)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenyl-1-piperazin-4-iumcarbothioamide IUPAC Name: (2S)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazin-4-ium-1-carbothioamide Traditional Name: (2S)-N-(2-chloro-5-nitro-phenyl)-4-methyl-2-phenyl-piperazin-4-ium-1-carbothioamide Formula: C18H20ClN4O2S+ MolecularWeight: 391.895

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(C(C1)C2=CC=CC=C2)C(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

Isomeric SMILES

C[NH+]1CCN([C@H](C1)C2=CC=CC=C2)C(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C18H19ClN4O2S/c1-21-9-10-22(17(12-21)13-5-3-2-4-6-13)18(26)20-16-11-14(23(24)25)7-8-15(16)19/h2-8,11,17H,9-10,12H2,1H3,(H,20,26)/p+1/t17-/m1/s1