N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C20H29IN4OS — CID 111342682

About N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111342682) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
• PubChem CID: 111342682
• Molecular Formula: C20H29IN4OS
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.11
• IUPAC Name: N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)c1ccccc1)NCCCNC(=O)c1cccs1.I
• InChI: InChI=1S/C20H28N4OS.HI/c1-3-21-20(24-15-16(2)17-9-5-4-6-10-17)23-13-8-12-22-19(25)18-11-7-14-26-18;/h4-7,9-11,14,16H,3,8,12-13,15H2,1-2H3,(H,22,25)(H2,21,23,24);1H
• InChIKey: VCJNEYUXZKQMSV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 65.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111342682) is N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCN/C(=N\CC(C)c1ccccc1)NCCCNC(=O)c1cccs1.I.

What is the InChIKey of N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The InChIKey is VCJNEYUXZKQMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-3-21-20(24-15-16(2)17-9-5-4-6-10-17)23-13-8-12-22-19(25)18-11-7-14-26-18;/h4-7,9-11,14,16H,3,8,12-13,15H2,1-2H3,(H,22,25)(H2,21,23,24);1H.

What are the key properties of N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111342682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).