N-[6-azanyl-2-(3-methylbutylsulfanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]-2-methyl-3-nitro-benzamide

Systemtic Name: N-[6-azanyl-2-(3-methylbutylsulfanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]-2-methyl-3-nitro-benzamide Openeye Name: N-(6-amino-2-isopentylsulfanyl-4-oxo-1H-pyrimidin-5-yl)-2-methyl-3-nitro-benzamide CAS Name: N-[6-amino-2-(3-methylbutylthio)-4-oxo-1H-pyrimidin-5-yl]-2-methyl-3-nitrobenzamide IUPAC Name: N-[6-amino-2-(3-methylbutylsulfanyl)-4-oxo-1H-pyrimidin-5-yl]-2-methyl-3-nitrobenzamide Traditional Name: N-[6-amino-2-(isoamylthio)-4-keto-1H-pyrimidin-5-yl]-2-methyl-3-nitro-benzamide Formula: C17H21N5O4S MolecularWeight: 391.44474

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC2=C(NC(=NC2=O)SCCC(C)C)N

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC2=C(NC(=NC2=O)SCCC(C)C)N

InChI

InChI=1S/C17H21N5O4S/c1-9(2)7-8-27-17-20-14(18)13(16(24)21-17)19-15(23)11-5-4-6-12(10(11)3)22(25)26/h4-6,9H,7-8H2,1-3H3,(H,19,23)(H3,18,20,21,24)