methyl 4-[[(4-oxidanylidene-3-propan-2-yl-phthalazin-1-yl)carbonylamino]carbamothioylamino]butanoate

Systemtic Name: methyl 4-[[(4-oxidanylidene-3-propan-2-yl-phthalazin-1-yl)carbonylamino]carbamothioylamino]butanoate Openeye Name: methyl 4-[[(3-isopropyl-4-oxo-phthalazine-1-carbonyl)amino]carbamothioylamino]butanoate CAS Name: 4-[[[[oxo-(4-oxo-3-propan-2-yl-1-phthalazinyl)methyl]hydrazo]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]butanoate Traditional Name: 4-[[(3-isopropyl-4-keto-phthalazine-1-carbonyl)amino]thiocarbamoylamino]butyric acid methyl ester Formula: C18H23N5O4S MolecularWeight: 405.47132

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=O)C2=CC=CC=C2C(=N1)C(=O)NNC(=S)NCCCC(=O)OC

Isomeric SMILES

CC(C)N1C(=O)C2=CC=CC=C2C(=N1)C(=O)NNC(=S)NCCCC(=O)OC

InChI

InChI=1S/C18H23N5O4S/c1-11(2)23-17(26)13-8-5-4-7-12(13)15(22-23)16(25)20-21-18(28)19-10-6-9-14(24)27-3/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,20,25)(H2,19,21,28)