N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C13H22F2IN5S — CID 109484647

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCc2nccn2C(F)F)CCS1.I
InChIInChI=1S/C13H21F2N5S.HI/c1-3-10-9-19(6-7-21-10)13(16-2)18-8-11-17-4-5-20(11)12(14)15;/h4-5,10,12H,3,6-9H2,1-2H3,(H,16,18);1H
InChIKeyWFHDWEZIWYISSJ-UHFFFAOYSA-N
MW445.32 g/mol
LogP2.80
Rot. Bonds4

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109484647) has the molecular formula C13H22F2IN5S and a molecular weight of 445.32 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109484647
Molecular FormulaC13H22F2IN5S
Molecular Weight445.32 g/mol
Exact Mass445.06
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCc2nccn2C(F)F)CCS1.I
InChIInChI=1S/C13H21F2N5S.HI/c1-3-10-9-19(6-7-21-10)13(16-2)18-8-11-17-4-5-20(11)12(14)15;/h4-5,10,12H,3,6-9H2,1-2H3,(H,16,18);1H
InChIKeyWFHDWEZIWYISSJ-UHFFFAOYSA-N
XLogP2.80
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.80
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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Related Compounds

2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479477
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144648
2-ethyl-N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486234
2-ethyl-N'-methyl-N-(quinolin-8-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109484767
2-ethyl-N'-methyl-N-(thiophen-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486137
2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486484
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485305
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119143672
2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486115
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111153035

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109484647) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCc2nccn2C(F)F)CCS1.I.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is WFHDWEZIWYISSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N5S.HI/c1-3-10-9-19(6-7-21-10)13(16-2)18-8-11-17-4-5-20(11)12(14)15;/h4-5,10,12H,3,6-9H2,1-2H3,(H,16,18);1H.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 445.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109484647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).