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

C16H31F3IN5O2S2 — CID 109376280

IUPACN-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N1CCSCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O2S2.HI/c1-3-20-15(21-4-13-28(25,26)24-9-11-27-12-10-24)23-7-5-22(6-8-23)14(2)16(17,18)19;/h14H,3-13H2,1-2H3,(H,20,21);1H
InChIKeyCSVTWHLXEPQTML-UHFFFAOYSA-N
MW573.49 g/mol
LogP1.52
Rot. Bonds6

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

N-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376280) has the molecular formula C16H31F3IN5O2S2 and a molecular weight of 573.49 g/mol. Its IUPAC name is N-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376280
Molecular FormulaC16H31F3IN5O2S2
Molecular Weight573.49 g/mol
Exact Mass573.09
IUPAC NameN-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N1CCSCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O2S2.HI/c1-3-20-15(21-4-13-28(25,26)24-9-11-27-12-10-24)23-7-5-22(6-8-23)14(2)16(17,18)19;/h14H,3-13H2,1-2H3,(H,20,21);1H
InChIKeyCSVTWHLXEPQTML-UHFFFAOYSA-N
XLogP1.52
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.49
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376280) is N-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCS(=O)(=O)N1CCSCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is CSVTWHLXEPQTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O2S2.HI/c1-3-20-15(21-4-13-28(25,26)24-9-11-27-12-10-24)23-7-5-22(6-8-23)14(2)16(17,18)19;/h14H,3-13H2,1-2H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 573.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-thiomorpholin-4-ylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).