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

C14H23F3IN5S — CID 109484953

IUPAC2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCc2cn(C)nc2C(F)(F)F)CCS1.I
InChIInChI=1S/C14H22F3N5S.HI/c1-4-11-9-22(5-6-23-11)13(18-2)19-7-10-8-21(3)20-12(10)14(15,16)17;/h8,11H,4-7,9H2,1-3H3,(H,18,19);1H
InChIKeyHGHRDSXEXZATAJ-UHFFFAOYSA-N
MW477.34 g/mol
LogP2.96
Rot. Bonds3

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

2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109484953) has the molecular formula C14H23F3IN5S and a molecular weight of 477.34 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109484953
Molecular FormulaC14H23F3IN5S
Molecular Weight477.34 g/mol
Exact Mass477.07
IUPAC Name2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCc2cn(C)nc2C(F)(F)F)CCS1.I
InChIInChI=1S/C14H22F3N5S.HI/c1-4-11-9-22(5-6-23-11)13(18-2)19-7-10-8-21(3)20-12(10)14(15,16)17;/h8,11H,4-7,9H2,1-3H3,(H,18,19);1H
InChIKeyHGHRDSXEXZATAJ-UHFFFAOYSA-N
XLogP2.96
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 52.96
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-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109484953) is 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCc2cn(C)nc2C(F)(F)F)CCS1.I.
What is the InChIKey of 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is HGHRDSXEXZATAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5S.HI/c1-4-11-9-22(5-6-23-11)13(18-2)19-7-10-8-21(3)20-12(10)14(15,16)17;/h8,11H,4-7,9H2,1-3H3,(H,18,19);1H.
What are the key properties of 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 477.34 g/mol, XLogP of 2.96, 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-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109484953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).