1-[3-(azepan-1-ium-1-yl)propyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea

Systemtic Name: 1-[3-(azepan-1-ium-1-yl)propyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea Openeye Name: 1-[3-(azepan-1-ium-1-yl)propyl]-1-(2-furylmethyl)-3-(m-tolyl)thiourea CAS Name: 1-[3-(1-azepan-1-iumyl)propyl]-1-(2-furanylmethyl)-3-(3-methylphenyl)thiourea IUPAC Name: 1-[3-(azepan-1-ium-1-yl)propyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea Traditional Name: 1-[3-(azepan-1-ium-1-yl)propyl]-1-(2-furfuryl)-3-(m-tolyl)thiourea Formula: C22H32N3OS+ MolecularWeight: 386.57398

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=S)N(CCC[NH+]2CCCCCC2)CC3=CC=CO3

Isomeric SMILES

CC1=CC(=CC=C1)NC(=S)N(CCC[NH+]2CCCCCC2)CC3=CC=CO3

InChI

InChI=1S/C22H31N3OS/c1-19-9-6-10-20(17-19)23-22(27)25(18-21-11-7-16-26-21)15-8-14-24-12-4-2-3-5-13-24/h6-7,9-11,16-17H,2-5,8,12-15,18H2,1H3,(H,23,27)/p+1