2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H33IN4O2S — CID 110056719

About 2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110056719) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110056719
• Molecular Formula: C19H33IN4O2S
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.14
• IUPAC Name: 2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCSC1CCCC(N/C(=N/CC(=O)N(C)C)NCCc2ccco2)C1.I
• InChI: InChI=1S/C19H32N4O2S.HI/c1-4-26-17-9-5-7-15(13-17)22-19(21-14-18(24)23(2)3)20-11-10-16-8-6-12-25-16;/h6,8,12,15,17H,4-5,7,9-11,13-14H2,1-3H3,(H2,20,21,22);1H
• InChIKey: FZNRGBMGYIGWIY-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 69.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110056719) is 2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCSC1CCCC(N/C(=N/CC(=O)N(C)C)NCCc2ccco2)C1.I.

What is the InChIKey of 2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is FZNRGBMGYIGWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-4-26-17-9-5-7-15(13-17)22-19(21-14-18(24)23(2)3)20-11-10-16-8-6-12-25-16;/h6,8,12,15,17H,4-5,7,9-11,13-14H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110056719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).