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

Systemtic Name: N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[[2-(4-butylphenyl)-5-benzotriazolyl]amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[2-(4-butylphenyl)benzotriazol-5-yl]thiocarbamoyl]-3-nitro-4-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=CC(=C(C=C4)N5CCCC5)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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