3-(4-bromophenyl)propyl (2S)-1-(1-adamantylcarbamothioyl)pyrrolidine-2-carboxylate

Systemtic Name: 3-(4-bromophenyl)propyl (2S)-1-(1-adamantylcarbamothioyl)pyrrolidine-2-carboxylate Openeye Name: 3-(4-bromophenyl)propyl (2S)-1-(1-adamantylcarbamothioyl)pyrrolidine-2-carboxylate CAS Name: (2S)-1-[(1-adamantylamino)-sulfanylidenemethyl]-2-pyrrolidinecarboxylic acid 3-(4-bromophenyl)propyl ester IUPAC Name: 3-(4-bromophenyl)propyl (2S)-1-(1-adamantylcarbamothioyl)pyrrolidine-2-carboxylate Traditional Name: (2S)-1-(1-adamantylthiocarbamoyl)pyrrolidine-2-carboxylic acid 3-(4-bromophenyl)propyl ester Formula: C25H33BrN2O2S MolecularWeight: 505.51072

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=S)NC23CC4CC(C2)CC(C4)C3)C(=O)OCCCC5=CC=C(C=C5)Br

Isomeric SMILES

C1C[C@H](N(C1)C(=S)NC23CC4CC(C2)CC(C4)C3)C(=O)OCCCC5=CC=C(C=C5)Br

InChI

InChI=1S/C25H33BrN2O2S/c26-21-7-5-17(6-8-21)3-2-10-30-23(29)22-4-1-9-28(22)24(31)27-25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20,22H,1-4,9-16H2,(H,27,31)/t18?,19?,20?,22-,25?/m0/s1