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

Systemtic Name: N-[(3,5-dimethyl-2-oxidanyl-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(2-hydroxy-3,5-dimethyl-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[(2-hydroxy-3,5-dimethylanilino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(2-hydroxy-3,5-dimethyl-phenyl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C20H22N4O4S MolecularWeight: 414.47808

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])O)C

Isomeric SMILES

CC1=CC(=C(C(=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])O)C

InChI

InChI=1S/C20H22N4O4S/c1-12-9-13(2)18(25)15(10-12)21-20(29)22-19(26)14-5-6-16(17(11-14)24(27)28)23-7-3-4-8-23/h5-6,9-11,25H,3-4,7-8H2,1-2H3,(H2,21,22,26,29)