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

Systemtic Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea Openeye Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(2-furylmethyl)-3-(m-tolyl)thiourea CAS Name: 1-[2-(1-azepan-1-iumyl)ethyl]-1-(2-furanylmethyl)-3-(3-methylphenyl)thiourea IUPAC Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea Traditional Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(2-furfuryl)-3-(m-tolyl)thiourea Formula: C21H30N3OS+ MolecularWeight: 372.5474

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H29N3OS/c1-18-8-6-9-19(16-18)22-21(26)24(17-20-10-7-15-25-20)14-13-23-11-4-2-3-5-12-23/h6-10,15-16H,2-5,11-14,17H2,1H3,(H,22,26)/p+1