methyl 3-[(3-methylbutylcarbamothioylamino)carbamoyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[(3-methylbutylcarbamothioylamino)carbamoyl]-5-nitro-benzoate Openeye Name: methyl 3-[(isopentylcarbamothioylamino)carbamoyl]-5-nitro-benzoate CAS Name: 3-[[[(3-methylbutylamino)-sulfanylidenemethyl]hydrazo]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[(3-methylbutylcarbamothioylamino)carbamoyl]-5-nitrobenzoate Traditional Name: 3-[(isoamylthiocarbamoylamino)carbamoyl]-5-nitro-benzoic acid methyl ester Formula: C15H20N4O5S MolecularWeight: 368.4081

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC(=S)NNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

CC(C)CCNC(=S)NNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C15H20N4O5S/c1-9(2)4-5-16-15(25)18-17-13(20)10-6-11(14(21)24-3)8-12(7-10)19(22)23/h6-9H,4-5H2,1-3H3,(H,17,20)(H2,16,18,25)