3-[(2-chloranyl-4,6-dimethyl-phenyl)carbamothioyl-(phenylmethyl)amino]propyl-dimethyl-azanium

Systemtic Name: 3-[(2-chloranyl-4,6-dimethyl-phenyl)carbamothioyl-(phenylmethyl)amino]propyl-dimethyl-azanium Openeye Name: 3-[benzyl-[(2-chloro-4,6-dimethyl-phenyl)carbamothioyl]amino]propyl-dimethyl-ammonium CAS Name: 3-[[(2-chloro-4,6-dimethylanilino)-sulfanylidenemethyl]-(phenylmethyl)amino]propyl-dimethylammonium IUPAC Name: 3-[benzyl-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium Traditional Name: 3-[benzyl-[(2-chloro-4,6-dimethyl-phenyl)thiocarbamoyl]amino]propyl-dimethyl-ammonium Formula: C21H29ClN3S+ MolecularWeight: 390.99306

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)Cl)NC(=S)N(CCC[NH+](C)C)CC2=CC=CC=C2)C

Isomeric SMILES

CC1=CC(=C(C(=C1)Cl)NC(=S)N(CCC[NH+](C)C)CC2=CC=CC=C2)C

InChI

InChI=1S/C21H28ClN3S/c1-16-13-17(2)20(19(22)14-16)23-21(26)25(12-8-11-24(3)4)15-18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12,15H2,1-4H3,(H,23,26)/p+1