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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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