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

C15H24F3N5S — CID 109486418

IUPACN,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N1CCSC(CC)C1
InChIInChI=1S/C15H24F3N5S/c1-4-12-10-23(6-7-24-12)14(19-5-2)20-8-11-9-22(3)21-13(11)15(16,17)18/h9,12H,4-8,10H2,1-3H3,(H,19,20)
InChIKeyKUMUTFOZXCUHMN-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.73
Rot. Bonds4

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

N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 109486418) has the molecular formula C15H24F3N5S and a molecular weight of 363.45 g/mol. Its IUPAC name is N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide
PubChem CID109486418
Molecular FormulaC15H24F3N5S
Molecular Weight363.45 g/mol
Exact Mass363.17
IUPAC NameN,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N1CCSC(CC)C1
InChIInChI=1S/C15H24F3N5S/c1-4-12-10-23(6-7-24-12)14(19-5-2)20-8-11-9-22(3)21-13(11)15(16,17)18/h9,12H,4-8,10H2,1-3H3,(H,19,20)
InChIKeyKUMUTFOZXCUHMN-UHFFFAOYSA-N
XLogP2.73
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.73
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 N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide (CID 109486418) is N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide is CCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N1CCSC(CC)C1.
What is the InChIKey of N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is KUMUTFOZXCUHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5S/c1-4-12-10-23(6-7-24-12)14(19-5-2)20-8-11-9-22(3)21-13(11)15(16,17)18/h9,12H,4-8,10H2,1-3H3,(H,19,20).
What are the key properties of N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide?
N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 363.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).