2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide

C21H29IN4O2S — CID 111399564

About 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide

2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111399564) has the molecular formula C21H29IN4O2S and a molecular weight of 528.46 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111399564
• Molecular Formula: C21H29IN4O2S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 528.11
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nc2ccccc2s1)NCCCOCc1ccco1.I
• InChI: InChI=1S/C21H28N4O2S.HI/c1-2-22-21(24-13-7-14-26-16-17-8-6-15-27-17)23-12-5-11-20-25-18-9-3-4-10-19(18)28-20;/h3-4,6,8-10,15H,2,5,7,11-14,16H2,1H3,(H2,22,23,24);1H
• InChIKey: RQBSIWNGGSSABW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111399564) is 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nc2ccccc2s1)NCCCOCc1ccco1.I.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is RQBSIWNGGSSABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.HI/c1-2-22-21(24-13-7-14-26-16-17-8-6-15-27-17)23-12-5-11-20-25-18-9-3-4-10-19(18)28-20;/h3-4,6,8-10,15H,2,5,7,11-14,16H2,1H3,(H2,22,23,24);1H.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?

2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 528.46 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111399564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).