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

Systemtic Name: N-[(5-tert-butyl-3-chloranyl-2-oxidanyl-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(5-tert-butyl-3-chloro-2-hydroxy-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[(5-tert-butyl-3-chloro-2-hydroxyanilino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(5-tert-butyl-3-chloro-2-hydroxy-phenyl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C22H25ClN4O4S MolecularWeight: 476.9763

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25ClN4O4S/c1-22(2,3)14-11-15(23)19(28)16(12-14)24-21(32)25-20(29)13-6-7-17(18(10-13)27(30)31)26-8-4-5-9-26/h6-7,10-12,28H,4-5,8-9H2,1-3H3,(H2,24,25,29,32)