methyl 4-[2-[(6-azanylidene-5-cyano-1,3-dimethyl-2-sulfanylidene-pyrimidin-4-yl)-piperidin-3-yl-amino]ethyl]benzoate

Systemtic Name: methyl 4-[2-[(6-azanylidene-5-cyano-1,3-dimethyl-2-sulfanylidene-pyrimidin-4-yl)-piperidin-3-yl-amino]ethyl]benzoate Openeye Name: methyl 4-[2-[(5-cyano-6-imino-1,3-dimethyl-2-thioxo-pyrimidin-4-yl)-(3-piperidyl)amino]ethyl]benzoate CAS Name: 4-[2-[(5-cyano-6-imino-1,3-dimethyl-2-sulfanylidene-4-pyrimidinyl)-(3-piperidinyl)amino]ethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[(5-cyano-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-yl)-piperidin-3-ylamino]ethyl]benzoate Traditional Name: 4-[2-[(5-cyano-6-imino-1,3-dimethyl-2-thioxo-pyrimidin-4-yl)-(3-piperidyl)amino]ethyl]benzoic acid methyl ester Formula: C22H28N6O2S MolecularWeight: 440.56172

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C(C(=N)N(C1=S)C)C#N)N(CCC2=CC=C(C=C2)C(=O)OC)C3CCCNC3

Isomeric SMILES

CN1C(=C(C(=N)N(C1=S)C)C#N)N(CCC2=CC=C(C=C2)C(=O)OC)C3CCCNC3

InChI

InChI=1S/C22H28N6O2S/c1-26-19(24)18(13-23)20(27(2)22(26)31)28(17-5-4-11-25-14-17)12-10-15-6-8-16(9-7-15)21(29)30-3/h6-9,17,24-25H,4-5,10-12,14H2,1-3H3