N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C18H29IN6O2S — CID 111655775

About N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111655775) has the molecular formula C18H29IN6O2S and a molecular weight of 520.44 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
• PubChem CID: 111655775
• Molecular Formula: C18H29IN6O2S
• Molecular Weight: 520.44 g/mol
• Exact Mass: 520.11
• IUPAC Name: N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCCNC(=O)c1cccs1.I
• InChI: InChI=1S/C18H28N6O2S.HI/c1-4-19-17(22-13-18(2,26)14-11-23-24(3)12-14)21-9-6-8-20-16(25)15-7-5-10-27-15;/h5,7,10-12,26H,4,6,8-9,13H2,1-3H3,(H,20,25)(H2,19,21,22);1H
• InChIKey: VOBXIAGWPXIEGO-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 103.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111655775) is N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCCNC(=O)c1cccs1.I.

What is the InChIKey of N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The InChIKey is VOBXIAGWPXIEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2S.HI/c1-4-19-17(22-13-18(2,26)14-11-23-24(3)12-14)21-9-6-8-20-16(25)15-7-5-10-27-15;/h5,7,10-12,26H,4,6,8-9,13H2,1-3H3,(H,20,25)(H2,19,21,22);1H.

What are the key properties of N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 520.44 g/mol, XLogP of 1.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111655775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).