N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H28IN5OS — CID 111531870

About N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111531870) has the molecular formula C19H28IN5OS and a molecular weight of 501.44 g/mol. Its IUPAC name is N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111531870
• Molecular Formula: C19H28IN5OS
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.11
• IUPAC Name: N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: CCNC(=O)c1ccc(CN/C(=N/C)NCCc2ncc(CC)s2)cc1.I
• InChI: InChI=1S/C19H27N5OS.HI/c1-4-16-13-23-17(26-16)10-11-22-19(20-3)24-12-14-6-8-15(9-7-14)18(25)21-5-2;/h6-9,13H,4-5,10-12H2,1-3H3,(H,21,25)(H2,20,22,24);1H
• InChIKey: LHXPTJYHNDEFQX-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
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 N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111531870) is N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1ccc(CN/C(=N/C)NCCc2ncc(CC)s2)cc1.I.

What is the InChIKey of N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is LHXPTJYHNDEFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.HI/c1-4-16-13-23-17(26-16)10-11-22-19(20-3)24-12-14-6-8-15(9-7-14)18(25)21-5-2;/h6-9,13H,4-5,10-12H2,1-3H3,(H,21,25)(H2,20,22,24);1H.

What are the key properties of N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 501.44 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111531870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).