methyl 3-[[(3,4-dimethylphenyl)carbamothioylamino]carbamoyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[[(3,4-dimethylphenyl)carbamothioylamino]carbamoyl]-5-nitro-benzoate Openeye Name: methyl 3-[[(3,4-dimethylphenyl)carbamothioylamino]carbamoyl]-5-nitro-benzoate CAS Name: 3-[[[(3,4-dimethylanilino)-sulfanylidenemethyl]hydrazo]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[[(3,4-dimethylphenyl)carbamothioylamino]carbamoyl]-5-nitrobenzoate Traditional Name: 3-[[(3,4-dimethylphenyl)thiocarbamoylamino]carbamoyl]-5-nitro-benzoic acid methyl ester Formula: C18H18N4O5S MolecularWeight: 402.42432

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H18N4O5S/c1-10-4-5-14(6-11(10)2)19-18(28)21-20-16(23)12-7-13(17(24)27-3)9-15(8-12)22(25)26/h4-9H,1-3H3,(H,20,23)(H2,19,21,28)