3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

C20H27IN4O4S — CID 111140872

About 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111140872) has the molecular formula C20H27IN4O4S and a molecular weight of 546.43 g/mol. Its IUPAC name is 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
• PubChem CID: 111140872
• Molecular Formula: C20H27IN4O4S
• Molecular Weight: 546.43 g/mol
• Exact Mass: 546.08
• IUPAC Name: 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C20H26N4O4S.HI/c1-2-21-20(24-17-8-10-29(26,27)14-17)23-12-15-5-3-6-16(11-15)19(25)22-13-18-7-4-9-28-18;/h3-7,9,11,17H,2,8,10,12-14H2,1H3,(H,22,25)(H2,21,23,24);1H
• InChIKey: NSJXLHZAOYUFLH-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 112.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?

The IUPAC name of 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (CID 111140872) is 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.

What is the SMILES notation for 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?

The canonical SMILES for 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NC1CCS(=O)(=O)C1.I.

What is the InChIKey of 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?

The InChIKey is NSJXLHZAOYUFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S.HI/c1-2-21-20(24-17-8-10-29(26,27)14-17)23-12-15-5-3-6-16(11-15)19(25)22-13-18-7-4-9-28-18;/h3-7,9,11,17H,2,8,10,12-14H2,1H3,(H,22,25)(H2,21,23,24);1H.

What are the key properties of 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?

3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 546.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111140872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).