1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C22H30IN3O2S — CID 110053953

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 110053953) has the molecular formula C22H30IN3O2S and a molecular weight of 527.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
• PubChem CID: 110053953
• Molecular Formula: C22H30IN3O2S
• Molecular Weight: 527.47 g/mol
• Exact Mass: 527.11
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
• SMILES: CSC1CCC(N/C(=N\CCc2ccco2)NC2CCOc3ccccc32)C1.I
• InChI: InChI=1S/C22H29N3O2S.HI/c1-28-18-9-8-16(15-18)24-22(23-12-10-17-5-4-13-26-17)25-20-11-14-27-21-7-3-2-6-19(20)21;/h2-7,13,16,18,20H,8-12,14-15H2,1H3,(H2,23,24,25);1H
• InChIKey: WVPZUXQHWVJCPB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 58.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.47
LogP ≤ 5	4.78
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 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 110053953) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CSC1CCC(N/C(=N\CCc2ccco2)NC2CCOc3ccccc32)C1.I.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?

The InChIKey is WVPZUXQHWVJCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S.HI/c1-28-18-9-8-16(15-18)24-22(23-12-10-17-5-4-13-26-17)25-20-11-14-27-21-7-3-2-6-19(20)21;/h2-7,13,16,18,20H,8-12,14-15H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 527.47 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 110053953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).