2-(3-azaniumylpropylsulfanyl)-6-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-olate

Systemtic Name: 2-(3-azaniumylpropylsulfanyl)-6-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-olate Openeye Name: 2-(3-azaniumylpropylsulfanyl)-6-methyl-5-(p-tolylmethyl)pyrimidin-4-olate CAS Name: 2-(3-ammoniopropylthio)-6-methyl-5-[(4-methylphenyl)methyl]-4-pyrimidinolate IUPAC Name: 2-(3-azaniumylpropylsulfanyl)-6-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-olate Traditional Name: 2-(3-ammoniopropylthio)-6-methyl-5-(4-methylbenzyl)pyrimidin-4-olate Formula: C16H21N3OS MolecularWeight: 303.42244

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CC2=C(N=C(N=C2[O-])SCCC[NH3+])C

Isomeric SMILES

CC1=CC=C(C=C1)CC2=C(N=C(N=C2[O-])SCCC[NH3+])C

InChI

InChI=1S/C16H21N3OS/c1-11-4-6-13(7-5-11)10-14-12(2)18-16(19-15(14)20)21-9-3-8-17/h4-7H,3,8-10,17H2,1-2H3,(H,18,19,20)