tert-butyl N-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C18H32IN5O2S — CID 111535087

About tert-butyl N-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111535087) has the molecular formula C18H32IN5O2S and a molecular weight of 509.46 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111535087
• Molecular Formula: C18H32IN5O2S
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.13
• IUPAC Name: tert-butyl N-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: CCc1cnc(CN/C(=N/C)NCCN(C(=O)OC(C)(C)C)C2CC2)s1.I
• InChI: InChI=1S/C18H31N5O2S.HI/c1-6-14-11-21-15(26-14)12-22-16(19-5)20-9-10-23(13-7-8-13)17(24)25-18(2,3)4;/h11,13H,6-10,12H2,1-5H3,(H2,19,20,22);1H
• InChIKey: BXQLJPMZPLAECZ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	3.39
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-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111535087) is tert-butyl N-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCc1cnc(CN/C(=N/C)NCCN(C(=O)OC(C)(C)C)C2CC2)s1.I.

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

The InChIKey is BXQLJPMZPLAECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S.HI/c1-6-14-11-21-15(26-14)12-22-16(19-5)20-9-10-23(13-7-8-13)17(24)25-18(2,3)4;/h11,13H,6-10,12H2,1-5H3,(H2,19,20,22);1H.

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

tert-butyl N-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 509.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111535087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).