N-(3-chloranyl-4-methoxy-phenyl)-4-(phenylmethyl)-1,4-diazepan-4-ium-1-carbothioamide

Systemtic Name: N-(3-chloranyl-4-methoxy-phenyl)-4-(phenylmethyl)-1,4-diazepan-4-ium-1-carbothioamide Openeye Name: 4-benzyl-N-(3-chloro-4-methoxy-phenyl)-1,4-diazepan-4-ium-1-carbothioamide CAS Name: N-(3-chloro-4-methoxyphenyl)-4-(phenylmethyl)-1,4-diazepan-4-ium-1-carbothioamide IUPAC Name: 4-benzyl-N-(3-chloro-4-methoxyphenyl)-1,4-diazepan-4-ium-1-carbothioamide Traditional Name: 4-benzyl-N-(3-chloro-4-methoxy-phenyl)-1,4-diazepan-4-ium-1-carbothioamide Formula: C20H25ClN3OS+ MolecularWeight: 390.95

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)NC(=S)N2CCC[NH+](CC2)CC3=CC=CC=C3)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)NC(=S)N2CCC[NH+](CC2)CC3=CC=CC=C3)Cl

InChI

InChI=1S/C20H24ClN3OS/c1-25-19-9-8-17(14-18(19)21)22-20(26)24-11-5-10-23(12-13-24)15-16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,22,26)/p+1