methyl 4-(4-ethylpiperazin-1-yl)-3-(4-methylpentanoylcarbamothioylamino)benzoate

Systemtic Name: methyl 4-(4-ethylpiperazin-1-yl)-3-(4-methylpentanoylcarbamothioylamino)benzoate Openeye Name: methyl 4-(4-ethylpiperazin-1-yl)-3-(4-methylpentanoylcarbamothioylamino)benzoate CAS Name: 4-(4-ethyl-1-piperazinyl)-3-[[[(4-methyl-1-oxopentyl)amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(4-ethylpiperazin-1-yl)-3-(4-methylpentanoylcarbamothioylamino)benzoate Traditional Name: 4-(4-ethylpiperazino)-3-(4-methylpentanoylthiocarbamoylamino)benzoic acid methyl ester Formula: C21H32N4O3S MolecularWeight: 420.56878

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)CCC(C)C

Isomeric SMILES

CCN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)CCC(C)C

InChI

InChI=1S/C21H32N4O3S/c1-5-24-10-12-25(13-11-24)18-8-7-16(20(27)28-4)14-17(18)22-21(29)23-19(26)9-6-15(2)3/h7-8,14-15H,5-6,9-13H2,1-4H3,(H2,22,23,26,29)