1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C20H31IN4S2 — CID 111666269

About 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111666269) has the molecular formula C20H31IN4S2 and a molecular weight of 518.53 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111666269
• Molecular Formula: C20H31IN4S2
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.10
• IUPAC Name: 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C)s1)NCC1CCCN(C)C1c1cccs1.I
• InChI: InChI=1S/C20H30N4S2.HI/c1-4-21-20(23-14-17-10-9-15(2)26-17)22-13-16-7-5-11-24(3)19(16)18-8-6-12-25-18;/h6,8-10,12,16,19H,4-5,7,11,13-14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: UXLQAOGINVJQOH-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	4.87
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-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111666269) is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)s1)NCC1CCCN(C)C1c1cccs1.I.

What is the InChIKey of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is UXLQAOGINVJQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4S2.HI/c1-4-21-20(23-14-17-10-9-15(2)26-17)22-13-16-7-5-11-24(3)19(16)18-8-6-12-25-18;/h6,8-10,12,16,19H,4-5,7,11,13-14H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 518.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111666269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).