N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide

C11H20F3IN4S — CID 111085552

IUPACN'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\C1CCN(CC(F)(F)F)C1)N1CCSCC1
InChIInChI=1S/C11H19F3N4S.HI/c12-11(13,14)8-17-2-1-9(7-17)16-10(15)18-3-5-19-6-4-18;/h9H,1-8H2,(H2,15,16);1H
InChIKeyNQRLJFDITHLBPB-UHFFFAOYSA-N
MW424.27 g/mol
LogP1.60
Rot. Bonds2

About N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111085552) has the molecular formula C11H20F3IN4S and a molecular weight of 424.27 g/mol. Its IUPAC name is N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111085552
Molecular FormulaC11H20F3IN4S
Molecular Weight424.27 g/mol
Exact Mass424.04
IUPAC NameN'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\C1CCN(CC(F)(F)F)C1)N1CCSCC1
InChIInChI=1S/C11H19F3N4S.HI/c12-11(13,14)8-17-2-1-9(7-17)16-10(15)18-3-5-19-6-4-18;/h9H,1-8H2,(H2,15,16);1H
InChIKeyNQRLJFDITHLBPB-UHFFFAOYSA-N
XLogP1.60
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

1,1,3,3-tetramethyl-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085530
thiomorpholin-4-yl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 87019770
N'-(3,3,3-trifluoropropyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111800807
N'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide
CID 120671536
4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol
CID 75378829
N'-(2,2-dimethylcyclopropyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 119120257
N'-(cyclopentylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 119118574
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111721499
N'-(4-cyclopentylbutyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111814755
(5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide
CID 100702160
(3S)-3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 122495210
N'-(2-cyclohexylethyl)thiomorpholine-4-carboximidamide
CID 111063496

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111085552) is N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\C1CCN(CC(F)(F)F)C1)N1CCSCC1.
What is the InChIKey of N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is NQRLJFDITHLBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4S.HI/c12-11(13,14)8-17-2-1-9(7-17)16-10(15)18-3-5-19-6-4-18;/h9H,1-8H2,(H2,15,16);1H.
What are the key properties of N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 424.27 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111085552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).