4-[(2,4-dichlorophenyl)methyl]-N-pyridin-3-yl-1,4-diazepan-4-ium-1-carbothioamide

Systemtic Name: 4-[(2,4-dichlorophenyl)methyl]-N-pyridin-3-yl-1,4-diazepan-4-ium-1-carbothioamide Openeye Name: 4-[(2,4-dichlorophenyl)methyl]-N-(3-pyridyl)-1,4-diazepan-4-ium-1-carbothioamide CAS Name: 4-[(2,4-dichlorophenyl)methyl]-N-(3-pyridinyl)-1,4-diazepan-4-ium-1-carbothioamide IUPAC Name: 4-[(2,4-dichlorophenyl)methyl]-N-pyridin-3-yl-1,4-diazepan-4-ium-1-carbothioamide Traditional Name: 4-(2,4-dichlorobenzyl)-N-(3-pyridyl)-1,4-diazepan-4-ium-1-carbothioamide Formula: C18H21Cl2N4S+ MolecularWeight: 396.35714

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=S)NC2=CN=CC=C2)CC3=C(C=C(C=C3)Cl)Cl

Isomeric SMILES

C1C[NH+](CCN(C1)C(=S)NC2=CN=CC=C2)CC3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C18H20Cl2N4S/c19-15-5-4-14(17(20)11-15)13-23-7-2-8-24(10-9-23)18(25)22-16-3-1-6-21-12-16/h1,3-6,11-12H,2,7-10,13H2,(H,22,25)/p+1