N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H34F3IN4OS — CID 109377694

IUPACN-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(SCC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H33F3N4OS.HI/c1-4-22-16(23-14-17(27-5-2)6-12-26-13-7-17)25-10-8-24(9-11-25)15(3)18(19,20)21;/h15H,4-14H2,1-3H3,(H,22,23);1H
InChIKeyFEIGBXHXQMCMJL-UHFFFAOYSA-N
MW538.46 g/mol
LogP3.44
Rot. Bonds6

About N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377694) has the molecular formula C18H34F3IN4OS and a molecular weight of 538.46 g/mol. Its IUPAC name is N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377694
Molecular FormulaC18H34F3IN4OS
Molecular Weight538.46 g/mol
Exact Mass538.15
IUPAC NameN-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(SCC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H33F3N4OS.HI/c1-4-22-16(23-14-17(27-5-2)6-12-26-13-7-17)25-10-8-24(9-11-25)15(3)18(19,20)21;/h15H,4-14H2,1-3H3,(H,22,23);1H
InChIKeyFEIGBXHXQMCMJL-UHFFFAOYSA-N
XLogP3.44
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377694) is N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(SCC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FEIGBXHXQMCMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4OS.HI/c1-4-22-16(23-14-17(27-5-2)6-12-26-13-7-17)25-10-8-24(9-11-25)15(3)18(19,20)21;/h15H,4-14H2,1-3H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 538.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).