1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2,6-dimethylphenyl)-1-(furan-2-ylmethyl)thiourea

Systemtic Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2,6-dimethylphenyl)-1-(furan-2-ylmethyl)thiourea Openeye Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2,6-dimethylphenyl)-1-(2-furylmethyl)thiourea CAS Name: 1-[2-(1-azepan-1-iumyl)ethyl]-3-(2,6-dimethylphenyl)-1-(2-furanylmethyl)thiourea IUPAC Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2,6-dimethylphenyl)-1-(furan-2-ylmethyl)thiourea Traditional Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2,6-dimethylphenyl)-1-(2-furfuryl)thiourea Formula: C22H32N3OS+ MolecularWeight: 386.57398

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H31N3OS/c1-18-9-7-10-19(2)21(18)23-22(27)25(17-20-11-8-16-26-20)15-14-24-12-5-3-4-6-13-24/h7-11,16H,3-6,12-15,17H2,1-2H3,(H,23,27)/p+1