1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

C17H20N4O7S — CID 108890259

About 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108890259) has the molecular formula C17H20N4O7S and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
• PubChem CID: 108890259
• Molecular Formula: C17H20N4O7S
• Molecular Weight: 424.44 g/mol
• Exact Mass: 424.11
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
• SMILES: CN(C(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H20N4O7S/c1-19(12-5-8-29(27,28)10-12)17(24)18-6-2-7-20-15(22)13-4-3-11(21(25)26)9-14(13)16(20)23/h3-4,9,12H,2,5-8,10H2,1H3,(H,18,24)
• InChIKey: RIVKZWAGOPARAC-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.44
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (CID 108890259) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is CN(C(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1CCS(=O)(=O)C1.

What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?

The InChIKey is RIVKZWAGOPARAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O7S/c1-19(12-5-8-29(27,28)10-12)17(24)18-6-2-7-20-15(22)13-4-3-11(21(25)26)9-14(13)16(20)23/h3-4,9,12H,2,5-8,10H2,1H3,(H,18,24).

What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 424.44 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108890259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).