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

C18H24Cl2IN5OS — CID 111932191

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

3,4-dichloro-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111932191) has the molecular formula C18H24Cl2IN5OS and a molecular weight of 556.30 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111932191
• Molecular Formula: C18H24Cl2IN5OS
• Molecular Weight: 556.30 g/mol
• Exact Mass: 555.01
• IUPAC Name: 3,4-dichloro-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\CCc1csc(C)n1)NCCNC(=O)c1ccc(Cl)c(Cl)c1.I
• InChI: InChI=1S/C18H23Cl2N5OS.HI/c1-3-21-18(23-7-6-14-11-27-12(2)25-14)24-9-8-22-17(26)13-4-5-15(19)16(20)10-13;/h4-5,10-11H,3,6-9H2,1-2H3,(H,22,26)(H2,21,23,24);1H
• InChIKey: YCTBOPTZTCZDKU-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.30
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3,4-dichloro-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111932191) is 3,4-dichloro-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

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

The canonical SMILES for 3,4-dichloro-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCc1csc(C)n1)NCCNC(=O)c1ccc(Cl)c(Cl)c1.I.

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

The InChIKey is YCTBOPTZTCZDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N5OS.HI/c1-3-21-18(23-7-6-14-11-27-12(2)25-14)24-9-8-22-17(26)13-4-5-15(19)16(20)10-13;/h4-5,10-11H,3,6-9H2,1-2H3,(H,22,26)(H2,21,23,24);1H.

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

3,4-dichloro-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 556.30 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111932191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).