N-(3-chloranyl-4-methyl-phenyl)-4-(5-cyanopyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(3-chloranyl-4-methyl-phenyl)-4-(5-cyanopyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Openeye Name: N-(3-chloro-4-methyl-phenyl)-4-(5-cyanopyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide CAS Name: N-(3-chloro-4-methylphenyl)-4-(5-cyano-2-pyridin-1-iumyl)-1,4-diazepane-1-carbothioamide IUPAC Name: N-(3-chloro-4-methylphenyl)-4-(5-cyanopyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Traditional Name: N-(3-chloro-4-methyl-phenyl)-4-(5-cyanopyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Formula: C19H21ClN5S+ MolecularWeight: 386.92154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=S)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C#N)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=S)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C#N)Cl

InChI

InChI=1S/C19H20ClN5S/c1-14-3-5-16(11-17(14)20)23-19(26)25-8-2-7-24(9-10-25)18-6-4-15(12-21)13-22-18/h3-6,11,13H,2,7-10H2,1H3,(H,23,26)/p+1