5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide

C18H29IN4O4S — CID 119163057

About 5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide

5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide (PubChem CID 119163057) has the molecular formula C18H29IN4O4S and a molecular weight of 524.43 g/mol. Its IUPAC name is 5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 119163057
• Molecular Formula: C18H29IN4O4S
• Molecular Weight: 524.43 g/mol
• Exact Mass: 524.10
• IUPAC Name: 5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(N)=O)o1)N1CCS(=O)(=O)C2(CCCCC2)C1.I
• InChI: InChI=1S/C18H28N4O4S.HI/c1-2-20-17(21-12-14-6-7-15(26-14)16(19)23)22-10-11-27(24,25)18(13-22)8-4-3-5-9-18;/h6-7H,2-5,8-13H2,1H3,(H2,19,23)(H,20,21);1H
• InChIKey: WZRCWHOUECCOAX-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 118.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.43
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
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 5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of 5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide (CID 119163057) is 5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for 5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for 5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)o1)N1CCS(=O)(=O)C2(CCCCC2)C1.I.

What is the InChIKey of 5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide?

The InChIKey is WZRCWHOUECCOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S.HI/c1-2-20-17(21-12-14-6-7-15(26-14)16(19)23)22-10-11-27(24,25)18(13-22)8-4-3-5-9-18;/h6-7H,2-5,8-13H2,1H3,(H2,19,23)(H,20,21);1H.

What are the key properties of 5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide?

5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide has a molecular weight of 524.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 119163057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).