2-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methylsulfanyl]-6-propyl-pyrimidin-4-olate

Systemtic Name: 2-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methylsulfanyl]-6-propyl-pyrimidin-4-olate Openeye Name: 2-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methylsulfanyl]-6-propyl-pyrimidin-4-olate CAS Name: 2-[[4-[(4-chloroanilino)-oxomethyl]phenyl]methylthio]-6-propyl-4-pyrimidinolate IUPAC Name: 2-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methylsulfanyl]-6-propylpyrimidin-4-olate Traditional Name: 2-[[4-[(4-chlorophenyl)carbamoyl]benzyl]thio]-6-propyl-pyrimidin-4-olate Formula: C21H19ClN3O2S- MolecularWeight: 412.91246

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)Cl)[O-]

Isomeric SMILES

CCCC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)Cl)[O-]

InChI

InChI=1S/C21H20ClN3O2S/c1-2-3-18-12-19(26)25-21(24-18)28-13-14-4-6-15(7-5-14)20(27)23-17-10-8-16(22)9-11-17/h4-12H,2-3,13H2,1H3,(H,23,27)(H,24,25,26)/p-1