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

C15H25F3IN5O2S — CID 111617380

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

tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111617380) has the molecular formula C15H25F3IN5O2S and a molecular weight of 523.36 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111617380
• Molecular Formula: C15H25F3IN5O2S
• Molecular Weight: 523.36 g/mol
• Exact Mass: 523.07
• IUPAC Name: tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C15H24F3N5O2S.HI/c1-14(2,3)25-13(24)23(5)7-6-20-12(19-4)21-8-11-22-10(9-26-11)15(16,17)18;/h9H,6-8H2,1-5H3,(H2,19,20,21);1H
• InChIKey: WHKZSMGFHKWVDH-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.36
LogP ≤ 5	3.31
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-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111617380) is tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCc1nc(C(F)(F)F)cs1.I.

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

The InChIKey is WHKZSMGFHKWVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O2S.HI/c1-14(2,3)25-13(24)23(5)7-6-20-12(19-4)21-8-11-22-10(9-26-11)15(16,17)18;/h9H,6-8H2,1-5H3,(H2,19,20,21);1H.

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

tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 523.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111617380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).