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

C13H20F3IN4S2 — CID 109485309

IUPAC2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCc2nc(C(F)(F)F)cs2)CCS1.I
InChIInChI=1S/C13H19F3N4S2.HI/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);1H
InChIKeyLBDFHVICJMITCA-UHFFFAOYSA-N
MW480.36 g/mol
LogP3.68
Rot. Bonds3

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

2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485309) has the molecular formula C13H20F3IN4S2 and a molecular weight of 480.36 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485309
Molecular FormulaC13H20F3IN4S2
Molecular Weight480.36 g/mol
Exact Mass480.01
IUPAC Name2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCc2nc(C(F)(F)F)cs2)CCS1.I
InChIInChI=1S/C13H19F3N4S2.HI/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);1H
InChIKeyLBDFHVICJMITCA-UHFFFAOYSA-N
XLogP3.68
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 53.68
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 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109485309) is 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCc2nc(C(F)(F)F)cs2)CCS1.I.
What is the InChIKey of 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is LBDFHVICJMITCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4S2.HI/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);1H.
What are the key properties of 2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 480.36 g/mol, XLogP of 3.68, 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;hydroiodide is sourced from PubChem (CID 109485309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).