N-(2-adamantylcarbamothioyl)-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-(2-adamantylcarbamothioyl)-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-(2-adamantylcarbamothioyl)-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[(2-adamantylamino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-(2-adamantylcarbamothioyl)-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-(2-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)NC3C4CC5CC(C4)CC3C5)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3C4CC5CC(C4)CC3C5)[N+](=O)[O-]

InChI

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