tert-butyl 3-[(4Z)-2-azanyl-4-(3-methylsulfanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-1H-pyrimidin-6-yl]piperidine-1-carboxylate

Systemtic Name: tert-butyl 3-[(4Z)-2-azanyl-4-(3-methylsulfanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-1H-pyrimidin-6-yl]piperidine-1-carboxylate Openeye Name: tert-butyl 3-[(4Z)-2-amino-4-(3-methylsulfanyl-6-oxo-cyclohexa-2,4-dien-1-ylidene)-1H-pyrimidin-6-yl]piperidine-1-carboxylate CAS Name: 3-[(4Z)-2-amino-4-[3-(methylthio)-6-oxo-1-cyclohexa-2,4-dienylidene]-1H-pyrimidin-6-yl]-1-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[(4Z)-2-amino-4-(3-methylsulfanyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1H-pyrimidin-6-yl]piperidine-1-carboxylate Traditional Name: 3-[(4Z)-2-amino-4-[6-keto-3-(methylthio)cyclohexa-2,4-dien-1-ylidene]-1H-pyrimidin-6-yl]piperidine-1-carboxylic acid tert-butyl ester Formula: C21H28N4O3S MolecularWeight: 416.53702

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCC(C1)C2=CC(=C3C=C(C=CC3=O)SC)N=C(N2)N

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCC(C1)C2=C/C(=C/3\C=C(C=CC3=O)SC)/N=C(N2)N

InChI

InChI=1S/C21H28N4O3S/c1-21(2,3)28-20(27)25-9-5-6-13(12-25)16-11-17(24-19(22)23-16)15-10-14(29-4)7-8-18(15)26/h7-8,10-11,13H,5-6,9,12H2,1-4H3,(H3,22,23,24)/b17-15-