2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H31IN4O3S — CID 110060499

About 2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110060499) has the molecular formula C19H31IN4O3S and a molecular weight of 522.45 g/mol. Its IUPAC name is 2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110060499
• Molecular Formula: C19H31IN4O3S
• Molecular Weight: 522.45 g/mol
• Exact Mass: 522.12
• IUPAC Name: 2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCCc1ccco1)NC1CCOC2(CCSC2)C1.I
• InChI: InChI=1S/C19H30N4O3S.HI/c1-23(2)17(24)13-21-18(20-8-5-16-4-3-9-25-16)22-15-6-10-26-19(12-15)7-11-27-14-19;/h3-4,9,15H,5-8,10-14H2,1-2H3,(H2,20,21,22);1H
• InChIKey: VJULRQLQHSXZQT-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 79.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	2.12
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 2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110060499) is 2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccco1)NC1CCOC2(CCSC2)C1.I.

What is the InChIKey of 2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is VJULRQLQHSXZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S.HI/c1-23(2)17(24)13-21-18(20-8-5-16-4-3-9-25-16)22-15-6-10-26-19(12-15)7-11-27-14-19;/h3-4,9,15H,5-8,10-14H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 522.45 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110060499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).