1-(2-methoxy-4-nitro-phenyl)-3-[1-(phenylmethyl)piperidin-1-ium-4-yl]thiourea

Systemtic Name: 1-(2-methoxy-4-nitro-phenyl)-3-[1-(phenylmethyl)piperidin-1-ium-4-yl]thiourea Openeye Name: 1-(1-benzylpiperidin-1-ium-4-yl)-3-(2-methoxy-4-nitro-phenyl)thiourea CAS Name: 1-(2-methoxy-4-nitrophenyl)-3-[1-(phenylmethyl)-4-piperidin-1-iumyl]thiourea IUPAC Name: 1-(1-benzylpiperidin-1-ium-4-yl)-3-(2-methoxy-4-nitrophenyl)thiourea Traditional Name: 1-(1-benzylpiperidin-1-ium-4-yl)-3-(2-methoxy-4-nitro-phenyl)thiourea Formula: C20H25N4O3S+ MolecularWeight: 401.5025

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=S)NC2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=S)NC2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C20H24N4O3S/c1-27-19-13-17(24(25)26)7-8-18(19)22-20(28)21-16-9-11-23(12-10-16)14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H2,21,22,28)/p+1