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

Systemtic Name: 1-[3-(azepan-1-ium-1-yl)propyl]-3-(5-chloranyl-2-methyl-phenyl)-1-(furan-2-ylmethyl)thiourea Openeye Name: 1-[3-(azepan-1-ium-1-yl)propyl]-3-(5-chloro-2-methyl-phenyl)-1-(2-furylmethyl)thiourea CAS Name: 1-[3-(1-azepan-1-iumyl)propyl]-3-(5-chloro-2-methylphenyl)-1-(2-furanylmethyl)thiourea IUPAC Name: 1-[3-(azepan-1-ium-1-yl)propyl]-3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)thiourea Traditional Name: 1-[3-(azepan-1-ium-1-yl)propyl]-3-(5-chloro-2-methyl-phenyl)-1-(2-furfuryl)thiourea Formula: C22H31ClN3OS+ MolecularWeight: 421.01904

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30ClN3OS/c1-18-9-10-19(23)16-21(18)24-22(28)26(17-20-8-6-15-27-20)14-7-13-25-11-4-2-3-5-12-25/h6,8-10,15-16H,2-5,7,11-14,17H2,1H3,(H,24,28)/p+1