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

C14H22F3N5S — CID 109484954

IUPAC2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCc2cn(C)nc2C(F)(F)F)CCS1
InChIInChI=1S/C14H22F3N5S/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)
InChIKeyRYFDMHVUPIKISG-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.34
Rot. Bonds3

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

2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 109484954) has the molecular formula C14H22F3N5S and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide
PubChem CID109484954
Molecular FormulaC14H22F3N5S
Molecular Weight349.43 g/mol
Exact Mass349.15
IUPAC Name2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCc2cn(C)nc2C(F)(F)F)CCS1
InChIInChI=1S/C14H22F3N5S/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)
InChIKeyRYFDMHVUPIKISG-UHFFFAOYSA-N
XLogP2.34
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.34
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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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?
The IUPAC name of 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide (CID 109484954) is 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCc2cn(C)nc2C(F)(F)F)CCS1.
What is the InChIKey of 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is RYFDMHVUPIKISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5S/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).
What are the key properties of 2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide?
2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 349.43 g/mol, XLogP of 2.34, 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 is sourced from PubChem (CID 109484954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).