N-(2-chloranyl-5-nitro-phenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide

Systemtic Name: N-(2-chloranyl-5-nitro-phenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide Openeye Name: N-(2-chloro-5-nitro-phenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide CAS Name: N-(2-chloro-5-nitrophenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide IUPAC Name: N-(2-chloro-5-nitrophenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide Traditional Name: N-(2-chloro-5-nitro-phenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide Formula: C13H18ClN4O2S+ MolecularWeight: 329.82562

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)C(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl

Isomeric SMILES

C[NH+]1CCCN(CC1)C(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C13H17ClN4O2S/c1-16-5-2-6-17(8-7-16)13(21)15-12-9-10(18(19)20)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3,(H,15,21)/p+1