N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C16H32F3IN4OS — CID 109379403

About N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379403) has the molecular formula C16H32F3IN4OS and a molecular weight of 512.42 g/mol. Its IUPAC name is N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109379403
• Molecular Formula: C16H32F3IN4OS
• Molecular Weight: 512.42 g/mol
• Exact Mass: 512.13
• IUPAC Name: N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCS(=O)C(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C16H31F3N4OS.HI/c1-6-20-14(21-7-12-25(24)15(3,4)5)23-10-8-22(9-11-23)13(2)16(17,18)19;/h13H,6-12H2,1-5H3,(H,20,21);1H
• InChIKey: ORMILULGVFFARI-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379403) is N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCS(=O)C(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is ORMILULGVFFARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4OS.HI/c1-6-20-14(21-7-12-25(24)15(3,4)5)23-10-8-22(9-11-23)13(2)16(17,18)19;/h13H,6-12H2,1-5H3,(H,20,21);1H.

What are the key properties of N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 512.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).