1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H32IN5S2 — CID 111834346

About 1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111834346) has the molecular formula C20H32IN5S2 and a molecular weight of 533.55 g/mol. Its IUPAC name is 1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111834346
• Molecular Formula: C20H32IN5S2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.11
• IUPAC Name: 1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1csc(C(C)C)n1)NCC(c1cccs1)N1CCCC1.I
• InChI: InChI=1S/C20H31N5S2.HI/c1-4-21-20(22-12-16-14-27-19(24-16)15(2)3)23-13-17(18-8-7-11-26-18)25-9-5-6-10-25;/h7-8,11,14-15,17H,4-6,9-10,12-13H2,1-3H3,(H2,21,22,23);1H
• InChIKey: RDQIWKMYMIUUJW-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	4.84
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-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111834346) is 1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1csc(C(C)C)n1)NCC(c1cccs1)N1CCCC1.I.

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

The InChIKey is RDQIWKMYMIUUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5S2.HI/c1-4-21-20(22-12-16-14-27-19(24-16)15(2)3)23-13-17(18-8-7-11-26-18)25-9-5-6-10-25;/h7-8,11,14-15,17H,4-6,9-10,12-13H2,1-3H3,(H2,21,22,23);1H.

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

1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 533.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111834346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).