N-(1-adamantylcarbamothioyl)-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-(1-adamantylcarbamothioyl)-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-(1-adamantylcarbamothioyl)-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[(1-adamantylamino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-(1-adamantylcarbamothioyl)-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-(1-adamantylthiocarbamoyl)-3-nitro-4-pyrrolidino-benzamide Formula: C22H28N4O3S MolecularWeight: 428.54772

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)NC(=S)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)NC(=S)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C22H28N4O3S/c27-20(17-3-4-18(19(10-17)26(28)29)25-5-1-2-6-25)23-21(30)24-22-11-14-7-15(12-22)9-16(8-14)13-22/h3-4,10,14-16H,1-2,5-9,11-13H2,(H2,23,24,27,30)