1-[2-(azepan-1-ium-1-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea

Systemtic Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea Openeye Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(2-thienylmethyl)thiourea CAS Name: 1-[2-(1-azepan-1-iumyl)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea IUPAC Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea Traditional Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(2-thenyl)thiourea Formula: C22H32N3S2+ MolecularWeight: 402.63958

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)NC(=S)N(CC[NH+]2CCCCCC2)CC3=CC=CS3)C

Isomeric SMILES

CC1=CC(=CC(=C1)NC(=S)N(CC[NH+]2CCCCCC2)CC3=CC=CS3)C

InChI

InChI=1S/C22H31N3S2/c1-18-14-19(2)16-20(15-18)23-22(26)25(17-21-8-7-13-27-21)12-11-24-9-5-3-4-6-10-24/h7-8,13-16H,3-6,9-12,17H2,1-2H3,(H,23,26)/p+1