methyl 4-[[(3-butyl-4-oxidanylidene-phthalazin-1-yl)carbonylamino]carbamothioylamino]butanoate

Systemtic Name: methyl 4-[[(3-butyl-4-oxidanylidene-phthalazin-1-yl)carbonylamino]carbamothioylamino]butanoate Openeye Name: methyl 4-[[(3-butyl-4-oxo-phthalazine-1-carbonyl)amino]carbamothioylamino]butanoate CAS Name: 4-[[[[(3-butyl-4-oxo-1-phthalazinyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[(3-butyl-4-oxophthalazine-1-carbonyl)amino]carbamothioylamino]butanoate Traditional Name: 4-[[(3-butyl-4-keto-phthalazine-1-carbonyl)amino]thiocarbamoylamino]butyric acid methyl ester Formula: C19H25N5O4S MolecularWeight: 419.4979

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)NNC(=S)NCCCC(=O)OC

Isomeric SMILES

CCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)NNC(=S)NCCCC(=O)OC

InChI

InChI=1S/C19H25N5O4S/c1-3-4-12-24-18(27)14-9-6-5-8-13(14)16(23-24)17(26)21-22-19(29)20-11-7-10-15(25)28-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,21,26)(H2,20,22,29)