2-(phenylmethylsulfanyl)-5-(pyrimidin-1-ium-1-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one

Systemtic Name: 2-(phenylmethylsulfanyl)-5-(pyrimidin-1-ium-1-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one Openeye Name: 2-benzylsulfanyl-5-(pyrimidin-1-ium-1-ylmethyl)-1-(2-thienylmethyl)pyrimidin-4-one CAS Name: 2-(phenylmethylthio)-5-(1-pyrimidin-1-iumylmethyl)-1-(thiophen-2-ylmethyl)-4-pyrimidinone IUPAC Name: 2-benzylsulfanyl-5-(pyrimidin-1-ium-1-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one Traditional Name: 2-(benzylthio)-5-(pyrimidin-1-ium-1-ylmethyl)-1-(2-thenyl)pyrimidin-4-one Formula: C21H19N4OS2+ MolecularWeight: 407.53176

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=NC(=O)C(=CN2CC3=CC=CS3)C[N+]4=CC=CN=C4

Isomeric SMILES

C1=CC=C(C=C1)CSC2=NC(=O)C(=CN2CC3=CC=CS3)C[N+]4=CC=CN=C4

InChI

InChI=1S/C21H19N4OS2/c26-20-18(12-24-10-5-9-22-16-24)13-25(14-19-8-4-11-27-19)21(23-20)28-15-17-6-2-1-3-7-17/h1-11,13,16H,12,14-15H2/q+1