2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide

C13H19F3N4S2 — CID 109485310

IUPAC2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCc2nc(C(F)(F)F)cs2)CCS1
InChIInChI=1S/C13H19F3N4S2/c1-3-9-7-20(4-5-21-9)12(17-2)18-6-11-19-10(8-22-11)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyPPKHBACIHQQQBW-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.06
Rot. Bonds3

About 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide

2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 109485310) has the molecular formula C13H19F3N4S2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide
PubChem CID109485310
Molecular FormulaC13H19F3N4S2
Molecular Weight352.45 g/mol
Exact Mass352.10
IUPAC Name2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCc2nc(C(F)(F)F)cs2)CCS1
InChIInChI=1S/C13H19F3N4S2/c1-3-9-7-20(4-5-21-9)12(17-2)18-6-11-19-10(8-22-11)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyPPKHBACIHQQQBW-UHFFFAOYSA-N
XLogP3.06
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.06
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'}

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Related Compounds

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
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
2-ethyl-N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486234
2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109484640
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484647
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485305
N,2-diethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485344
N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111478527
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487689
N-[[4-(ethoxymethyl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485784
2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486412

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide (CID 109485310) is 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCc2nc(C(F)(F)F)cs2)CCS1.
What is the InChIKey of 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is PPKHBACIHQQQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4S2/c1-3-9-7-20(4-5-21-9)12(17-2)18-6-11-19-10(8-22-11)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide?
2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 352.45 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).