N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide Openeye Name: N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide CAS Name: N-[[[2-(4-butylphenyl)-5-benzotriazolyl]amino]-sulfanylidenemethyl]-5-nitro-2-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-pyrrolidin-1-ylbenzamide Traditional Name: N-[[2-(4-butylphenyl)benzotriazol-5-yl]thiocarbamoyl]-5-nitro-2-pyrrolidino-benzamide Formula: C28H29N7O3S MolecularWeight: 543.63996

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)N2N=C3C=CC(=CC3=N2)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCCC5

Isomeric SMILES

CCCCC1=CC=C(C=C1)N2N=C3C=CC(=CC3=N2)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCCC5

InChI

InChI=1S/C28H29N7O3S/c1-2-3-6-19-7-10-21(11-8-19)34-31-24-13-9-20(17-25(24)32-34)29-28(39)30-27(36)23-18-22(35(37)38)12-14-26(23)33-15-4-5-16-33/h7-14,17-18H,2-6,15-16H2,1H3,(H2,29,30,36,39)