N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylthiocarbamoyl)-3-nitro-4-pyrrolidino-benzamide Formula: C20H20N4O5S MolecularWeight: 428.4616

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3=CC4=C(C=C3)OCCO4)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3=CC4=C(C=C3)OCCO4)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O5S/c25-19(13-3-5-15(16(11-13)24(26)27)23-7-1-2-8-23)22-20(30)21-14-4-6-17-18(12-14)29-10-9-28-17/h3-6,11-12H,1-2,7-10H2,(H2,21,22,25,30)