1-(3,5-dimethylphenyl)-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

Systemtic Name: 1-(3,5-dimethylphenyl)-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea Openeye Name: 1-(3,5-dimethylphenyl)-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea CAS Name: 1-(3,5-dimethylphenyl)-3-[[4-(1-pyrrolidin-1-iumylmethyl)phenyl]methyl]thiourea IUPAC Name: 1-(3,5-dimethylphenyl)-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea Traditional Name: 1-(3,5-dimethylphenyl)-3-[4-(pyrrolidin-1-ium-1-ylmethyl)benzyl]thiourea Formula: C21H28N3S+ MolecularWeight: 354.53212

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)NC(=S)NCC2=CC=C(C=C2)C[NH+]3CCCC3)C

Isomeric SMILES

CC1=CC(=CC(=C1)NC(=S)NCC2=CC=C(C=C2)C[NH+]3CCCC3)C

InChI

InChI=1S/C21H27N3S/c1-16-11-17(2)13-20(12-16)23-21(25)22-14-18-5-7-19(8-6-18)15-24-9-3-4-10-24/h5-8,11-13H,3-4,9-10,14-15H2,1-2H3,(H2,22,23,25)/p+1