N-(2-chloranyl-5-nitro-phenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(2-chloranyl-5-nitro-phenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: N-(2-chloro-5-nitro-phenyl)-4-(m-tolylmethyl)piperazin-4-ium-1-carbothioamide CAS Name: N-(2-chloro-5-nitrophenyl)-4-[(3-methylphenyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(2-chloro-5-nitrophenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: N-(2-chloro-5-nitro-phenyl)-4-(3-methylbenzyl)piperazin-4-ium-1-carbothioamide Formula: C19H22ClN4O2S+ MolecularWeight: 405.92158

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C19H21ClN4O2S/c1-14-3-2-4-15(11-14)13-22-7-9-23(10-8-22)19(27)21-18-12-16(24(25)26)5-6-17(18)20/h2-6,11-12H,7-10,13H2,1H3,(H,21,27)/p+1