1-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-chloranyl-2-methyl-phenyl)-1-(furan-2-ylmethyl)thiourea

Systemtic Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-chloranyl-2-methyl-phenyl)-1-(furan-2-ylmethyl)thiourea Openeye Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-chloro-2-methyl-phenyl)-1-(2-furylmethyl)thiourea CAS Name: 1-[2-(1-azepan-1-iumyl)ethyl]-3-(3-chloro-2-methylphenyl)-1-(2-furanylmethyl)thiourea IUPAC Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)thiourea Traditional Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-chloro-2-methyl-phenyl)-1-(2-furfuryl)thiourea Formula: C21H29ClN3OS+ MolecularWeight: 406.99246

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)NC(=S)N(CC[NH+]2CCCCCC2)CC3=CC=CO3

Isomeric SMILES

CC1=C(C=CC=C1Cl)NC(=S)N(CC[NH+]2CCCCCC2)CC3=CC=CO3

InChI

InChI=1S/C21H28ClN3OS/c1-17-19(22)9-6-10-20(17)23-21(27)25(16-18-8-7-15-26-18)14-13-24-11-4-2-3-5-12-24/h6-10,15H,2-5,11-14,16H2,1H3,(H,23,27)/p+1