2-[7-isocyano-3-(phenylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethanethiol

Systemtic Name: 2-[7-isocyano-3-(phenylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethanethiol Openeye Name: 2-(3-benzyl-7-isocyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanethiol CAS Name: 2-[7-isocyano-3-(phenylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethanethiol IUPAC Name: 2-(3-benzyl-7-isocyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanethiol Traditional Name: 2-(3-benzyl-7-isocyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanethiol Formula: C22H27N3O2S2 MolecularWeight: 429.59868

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)N1CC2=C(C=CC(=C2)[N+]#[C-])N(CC1CC3=CC=CC=C3)CCS

Isomeric SMILES

CCCS(=O)(=O)N1CC2=C(C=CC(=C2)[N+]#[C-])N(CC1CC3=CC=CC=C3)CCS

InChI

InChI=1S/C22H27N3O2S2/c1-3-13-29(26,27)25-16-19-15-20(23-2)9-10-22(19)24(11-12-28)17-21(25)14-18-7-5-4-6-8-18/h4-10,15,21,28H,3,11-14,16-17H2,1H3