N-[5-(4-butylphenyl)-2-methylsulfanyl-pyrimidin-4-yl]-3-nitro-benzamide

Systemtic Name: N-[5-(4-butylphenyl)-2-methylsulfanyl-pyrimidin-4-yl]-3-nitro-benzamide Openeye Name: N-[5-(4-butylphenyl)-2-methylsulfanyl-pyrimidin-4-yl]-3-nitro-benzamide CAS Name: N-[5-(4-butylphenyl)-2-(methylthio)-4-pyrimidinyl]-3-nitrobenzamide IUPAC Name: N-[5-(4-butylphenyl)-2-methylsulfanylpyrimidin-4-yl]-3-nitrobenzamide Traditional Name: N-[5-(4-butylphenyl)-2-(methylthio)pyrimidin-4-yl]-3-nitro-benzamide Formula: C22H22N4O3S MolecularWeight: 422.50008

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C2=CN=C(N=C2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])SC

Isomeric SMILES

CCCCC1=CC=C(C=C1)C2=CN=C(N=C2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])SC

InChI

InChI=1S/C22H22N4O3S/c1-3-4-6-15-9-11-16(12-10-15)19-14-23-22(30-2)25-20(19)24-21(27)17-7-5-8-18(13-17)26(28)29/h5,7-14H,3-4,6H2,1-2H3,(H,23,24,25,27)