1-(2,5-dimethylphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

Systemtic Name: 1-(2,5-dimethylphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea Openeye Name: 1-(2,5-dimethylphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea CAS Name: 1-(2,5-dimethylphenyl)-3-[[2-(1-pyrrolidin-1-iumylmethyl)phenyl]methyl]thiourea IUPAC Name: 1-(2,5-dimethylphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea Traditional Name: 1-(2,5-dimethylphenyl)-3-[2-(pyrrolidin-1-ium-1-ylmethyl)benzyl]thiourea Formula: C21H28N3S+ MolecularWeight: 354.53212

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)NC(=S)NCC2=CC=CC=C2C[NH+]3CCCC3

Isomeric SMILES

CC1=CC(=C(C=C1)C)NC(=S)NCC2=CC=CC=C2C[NH+]3CCCC3

InChI

InChI=1S/C21H27N3S/c1-16-9-10-17(2)20(13-16)23-21(25)22-14-18-7-3-4-8-19(18)15-24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H2,22,23,25)/p+1