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

Systemtic Name: N-[(2-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: 3-nitro-4-pyrrolidin-1-yl-N-[(2-sec-butylphenyl)carbamothioyl]benzamide CAS Name: N-[(2-butan-2-ylanilino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(2-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: 3-nitro-4-pyrrolidino-N-[(2-sec-butylphenyl)thiocarbamoyl]benzamide Formula: C22H26N4O3S MolecularWeight: 426.53184

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CCC(C)C1=CC=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H26N4O3S/c1-3-15(2)17-8-4-5-9-18(17)23-22(30)24-21(27)16-10-11-19(20(14-16)26(28)29)25-12-6-7-13-25/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H2,23,24,27,30)