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

C16H29F3N4S — CID 109489927

IUPACN-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CCSC(C)(C)C1
InChIInChI=1S/C16H29F3N4S/c1-4-20-14(23-7-8-24-15(2,3)11-23)21-9-13-5-6-22(10-13)12-16(17,18)19/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyMXBWIYXRBMMOEH-UHFFFAOYSA-N
MW366.50 g/mol
LogP2.66
Rot. Bonds4

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

N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 109489927) has the molecular formula C16H29F3N4S and a molecular weight of 366.50 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide
PubChem CID109489927
Molecular FormulaC16H29F3N4S
Molecular Weight366.50 g/mol
Exact Mass366.21
IUPAC NameN-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CCSC(C)(C)C1
InChIInChI=1S/C16H29F3N4S/c1-4-20-14(23-7-8-24-15(2,3)11-23)21-9-13-5-6-22(10-13)12-16(17,18)19/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyMXBWIYXRBMMOEH-UHFFFAOYSA-N
XLogP2.66
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488567
N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488210
N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488116
N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144874
N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488867
N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488054
N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111724369
N-ethyl-2,2-dimethyl-N'-(oxolan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109489280
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733879
N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149259
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide (CID 109489927) is N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CCSC(C)(C)C1.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is MXBWIYXRBMMOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4S/c1-4-20-14(23-7-8-24-15(2,3)11-23)21-9-13-5-6-22(10-13)12-16(17,18)19/h13H,4-12H2,1-3H3,(H,20,21).
What are the key properties of N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide?
N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 366.50 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).