1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H31IN6S — CID 111012448

About 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111012448) has the molecular formula C19H31IN6S and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111012448
• Molecular Formula: C19H31IN6S
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.14
• IUPAC Name: 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCc1cnn(C)c1.I
• InChI: InChI=1S/C19H30N6S.HI/c1-3-20-19(21-9-8-16-13-23-24(2)15-16)22-14-17(18-7-6-12-26-18)25-10-4-5-11-25;/h6-7,12-13,15,17H,3-5,8-11,14H2,1-2H3,(H2,20,21,22);1H
• InChIKey: GRRDBTAHUKEAHG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
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 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111012448) is 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCc1cnn(C)c1.I.

What is the InChIKey of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is GRRDBTAHUKEAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6S.HI/c1-3-20-19(21-9-8-16-13-23-24(2)15-16)22-14-17(18-7-6-12-26-18)25-10-4-5-11-25;/h6-7,12-13,15,17H,3-5,8-11,14H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111012448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).