N-[(5-tert-butyl-2-oxidanyl-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[(5-tert-butyl-2-oxidanyl-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(5-tert-butyl-2-hydroxy-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[(5-tert-butyl-2-hydroxyanilino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(5-tert-butyl-2-hydroxy-phenyl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C22H26N4O4S MolecularWeight: 442.53124

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C=C1)O)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C1=CC(=C(C=C1)O)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H26N4O4S/c1-22(2,3)15-7-9-19(27)16(13-15)23-21(31)24-20(28)14-6-8-17(18(12-14)26(29)30)25-10-4-5-11-25/h6-9,12-13,27H,4-5,10-11H2,1-3H3,(H2,23,24,28,31)