1-[2-(azepan-1-ium-1-yl)ethyl]-3-(5-chloranyl-2-methoxy-phenyl)-1-(furan-2-ylmethyl)thiourea

Systemtic Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(5-chloranyl-2-methoxy-phenyl)-1-(furan-2-ylmethyl)thiourea Openeye Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(5-chloro-2-methoxy-phenyl)-1-(2-furylmethyl)thiourea CAS Name: 1-[2-(1-azepan-1-iumyl)ethyl]-3-(5-chloro-2-methoxyphenyl)-1-(2-furanylmethyl)thiourea IUPAC Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(5-chloro-2-methoxyphenyl)-1-(furan-2-ylmethyl)thiourea Traditional Name: 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(5-chloro-2-methoxy-phenyl)-1-(2-furfuryl)thiourea Formula: C21H29ClN3O2S+ MolecularWeight: 422.99186

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Cl)NC(=S)N(CC[NH+]2CCCCCC2)CC3=CC=CO3

Isomeric SMILES

COC1=C(C=C(C=C1)Cl)NC(=S)N(CC[NH+]2CCCCCC2)CC3=CC=CO3

InChI

InChI=1S/C21H28ClN3O2S/c1-26-20-9-8-17(22)15-19(20)23-21(28)25(16-18-7-6-14-27-18)13-12-24-10-4-2-3-5-11-24/h6-9,14-15H,2-5,10-13,16H2,1H3,(H,23,28)/p+1