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

C15H24F3N5S — CID 109489179

IUPACN-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N1CCSC(C)(C)C1
InChIInChI=1S/C15H24F3N5S/c1-5-19-13(23-6-7-24-14(2,3)10-23)20-8-11-9-22(4)21-12(11)15(16,17)18/h9H,5-8,10H2,1-4H3,(H,19,20)
InChIKeyNIPUOIIAKISSJL-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.73
Rot. Bonds3

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

N-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 109489179) has the molecular formula C15H24F3N5S and a molecular weight of 363.45 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide
PubChem CID109489179
Molecular FormulaC15H24F3N5S
Molecular Weight363.45 g/mol
Exact Mass363.17
IUPAC NameN-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N1CCSC(C)(C)C1
InChIInChI=1S/C15H24F3N5S/c1-5-19-13(23-6-7-24-14(2,3)10-23)20-8-11-9-22(4)21-12(11)15(16,17)18/h9H,5-8,10H2,1-4H3,(H,19,20)
InChIKeyNIPUOIIAKISSJL-UHFFFAOYSA-N
XLogP2.73
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

(cyclopropylmethyl){[3-methyl-1-(2-thiomorpholin-4-ylethyl)-1H-pyrazol-4-yl]methyl}amine
CID 50963716
1-(3-Methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea
CID 75386709
N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine
CID 86787581
5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
CID 86819480
(3R)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine
CID 97877588
(3S)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine
CID 97877589
(5R)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
CID 99828641
(5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
CID 99828642
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103851304
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377091
N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378316
N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378317

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide (CID 109489179) is N-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide is CCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N1CCSC(C)(C)C1.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is NIPUOIIAKISSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5S/c1-5-19-13(23-6-7-24-14(2,3)10-23)20-8-11-9-22(4)21-12(11)15(16,17)18/h9H,5-8,10H2,1-4H3,(H,19,20).
What are the key properties of N-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide?
N-ethyl-2,2-dimethyl-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, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-dimethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).