1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C19H31IN4O2S — CID 110060145

About 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110060145) has the molecular formula C19H31IN4O2S and a molecular weight of 506.45 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 110060145
• Molecular Formula: C19H31IN4O2S
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.12
• IUPAC Name: 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1nc(C(C)C)cs1)NCCc1ccco1.I
• InChI: InChI=1S/C19H30N4O2S.HI/c1-4-24-11-6-9-20-19(21-10-8-16-7-5-12-25-16)22-13-18-23-17(14-26-18)15(2)3;/h5,7,12,14-15H,4,6,8-11,13H2,1-3H3,(H2,20,21,22);1H
• InChIKey: UGGOVGSTTUQNJX-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	4.18
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 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 110060145) is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1nc(C(C)C)cs1)NCCc1ccco1.I.

What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is UGGOVGSTTUQNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S.HI/c1-4-24-11-6-9-20-19(21-10-8-16-7-5-12-25-16)22-13-18-23-17(14-26-18)15(2)3;/h5,7,12,14-15H,4,6,8-11,13H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110060145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).