N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[6-methyl-2-(p-tolyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[[6-methyl-2-(4-methylphenyl)-5-benzotriazolyl]amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[6-methyl-2-(p-tolyl)benzotriazol-5-yl]thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C26H25N7O3S MolecularWeight: 515.5868

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)NC(=S)NC(=O)C4=CC(=C(C=C4)N5CCCC5)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)NC(=S)NC(=O)C4=CC(=C(C=C4)N5CCCC5)[N+](=O)[O-])C

InChI

InChI=1S/C26H25N7O3S/c1-16-5-8-19(9-6-16)32-29-21-13-17(2)20(15-22(21)30-32)27-26(37)28-25(34)18-7-10-23(24(14-18)33(35)36)31-11-3-4-12-31/h5-10,13-15H,3-4,11-12H2,1-2H3,(H2,27,28,34,37)