3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

C19H29IN4O2S — CID 110061707

About 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 110061707) has the molecular formula C19H29IN4O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 110061707
• Molecular Formula: C19H29IN4O2S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.11
• IUPAC Name: 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
• SMILES: CC(CN(C)/C(=N/CC1CCCO1)NCCc1ccco1)c1nccs1.I
• InChI: InChI=1S/C19H28N4O2S.HI/c1-15(18-20-9-12-26-18)14-23(2)19(22-13-17-6-4-11-25-17)21-8-7-16-5-3-10-24-16;/h3,5,9-10,12,15,17H,4,6-8,11,13-14H2,1-2H3,(H,21,22);1H
• InChIKey: POUZCZXYXDGFRS-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
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-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 110061707) is 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is CC(CN(C)/C(=N/CC1CCCO1)NCCc1ccco1)c1nccs1.I.

What is the InChIKey of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is POUZCZXYXDGFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S.HI/c1-15(18-20-9-12-26-18)14-23(2)19(22-13-17-6-4-11-25-17)21-8-7-16-5-3-10-24-16;/h3,5,9-10,12,15,17H,4,6-8,11,13-14H2,1-2H3,(H,21,22);1H.

What are the key properties of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?

3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 504.44 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110061707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).