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

C15H25F3IN5S — CID 109486417

IUPACN,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N1CCSC(CC)C1.I
InChIInChI=1S/C15H24F3N5S.HI/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);1H
InChIKeyHEHQAVXVIVNTTB-UHFFFAOYSA-N
MW491.37 g/mol
LogP3.35
Rot. Bonds4

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

N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486417) has the molecular formula C15H25F3IN5S and a molecular weight of 491.37 g/mol. Its IUPAC name is N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486417
Molecular FormulaC15H25F3IN5S
Molecular Weight491.37 g/mol
Exact Mass491.08
IUPAC NameN,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N1CCSC(CC)C1.I
InChIInChI=1S/C15H24F3N5S.HI/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);1H
InChIKeyHEHQAVXVIVNTTB-UHFFFAOYSA-N
XLogP3.35
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.35
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 N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109486417) is N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N1CCSC(CC)C1.I.
What is the InChIKey of N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is HEHQAVXVIVNTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5S.HI/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);1H.
What are the key properties of N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 3.35, 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;hydroiodide is sourced from PubChem (CID 109486417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).