1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea

Systemtic Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea Openeye Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(2-furylmethyl)-3-(4-methoxyphenyl)thiourea CAS Name: 1-[2-(1-azepan-1-iumyl)ethyl]-1-(2-furanylmethyl)-3-(4-methoxyphenyl)thiourea IUPAC Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea Traditional Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(2-furfuryl)-3-(4-methoxyphenyl)thiourea Formula: C21H30N3O2S+ MolecularWeight: 388.5468

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)NC(=S)N(CC[NH+]2CCCCCC2)CC3=CC=CO3

Isomeric SMILES

COC1=CC=C(C=C1)NC(=S)N(CC[NH+]2CCCCCC2)CC3=CC=CO3

InChI

InChI=1S/C21H29N3O2S/c1-25-19-10-8-18(9-11-19)22-21(27)24(17-20-7-6-16-26-20)15-14-23-12-4-2-3-5-13-23/h6-11,16H,2-5,12-15,17H2,1H3,(H,22,27)/p+1