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

C19H36IN5O2S — CID 109396357

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

tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109396357) has the molecular formula C19H36IN5O2S and a molecular weight of 525.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
• PubChem CID: 109396357
• Molecular Formula: C19H36IN5O2S
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.16
• IUPAC Name: tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
• SMILES: CCCN(CCN/C(=N/CCc1csc(C)n1)NCC)C(=O)OC(C)(C)C.I
• InChI: InChI=1S/C19H35N5O2S.HI/c1-7-12-24(18(25)26-19(4,5)6)13-11-22-17(20-8-2)21-10-9-16-14-27-15(3)23-16;/h14H,7-13H2,1-6H3,(H2,20,21,22);1H
• InChIKey: XOBMHIKWAUMJKZ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	3.81
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 tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109396357) is tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CCN/C(=N/CCc1csc(C)n1)NCC)C(=O)OC(C)(C)C.I.

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

The InChIKey is XOBMHIKWAUMJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2S.HI/c1-7-12-24(18(25)26-19(4,5)6)13-11-22-17(20-8-2)21-10-9-16-14-27-15(3)23-16;/h14H,7-13H2,1-6H3,(H2,20,21,22);1H.

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

tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 525.50 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109396357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).