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

Systemtic Name: N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-benzamide Openeye Name: N-(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-4-isopentylsulfanyl-N-methyl-3-nitro-benzamide CAS Name: N-(6-amino-1-butyl-2,4-dioxo-5-pyrimidinyl)-N-methyl-4-(3-methylbutylthio)-3-nitrobenzamide IUPAC Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide Traditional Name: N-(6-amino-1-butyl-2,4-diketo-pyrimidin-5-yl)-4-(isoamylthio)-N-methyl-3-nitro-benzamide Formula: C21H29N5O5S MolecularWeight: 463.55046

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-])N

Isomeric SMILES

CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-])N

InChI

InChI=1S/C21H29N5O5S/c1-5-6-10-25-18(22)17(19(27)23-21(25)29)24(4)20(28)14-7-8-16(15(12-14)26(30)31)32-11-9-13(2)3/h7-8,12-13H,5-6,9-11,22H2,1-4H3,(H,23,27,29)