2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C13H24F3IN4OS — CID 109485259

IUPAC2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC(=O)N(C)CC(F)(F)F)CCS1.I
InChIInChI=1S/C13H23F3N4OS.HI/c1-4-10-8-20(5-6-22-10)12(17-2)18-7-11(21)19(3)9-13(14,15)16;/h10H,4-9H2,1-3H3,(H,17,18);1H
InChIKeyKQZDQLNEUSBPIC-UHFFFAOYSA-N
MW468.33 g/mol
LogP2.03
Rot. Bonds4

About 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 109485259) has the molecular formula C13H24F3IN4OS and a molecular weight of 468.33 g/mol. Its IUPAC name is 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID109485259
Molecular FormulaC13H24F3IN4OS
Molecular Weight468.33 g/mol
Exact Mass468.07
IUPAC Name2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC(=O)N(C)CC(F)(F)F)CCS1.I
InChIInChI=1S/C13H23F3N4OS.HI/c1-4-10-8-20(5-6-22-10)12(17-2)18-7-11(21)19(3)9-13(14,15)16;/h10H,4-9H2,1-3H3,(H,17,18);1H
InChIKeyKQZDQLNEUSBPIC-UHFFFAOYSA-N
XLogP2.03
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 52.03
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,2-diethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]thiomorpholine-4-carboximidamide
CID 109485712
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide
CID 109485155
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide
CID 109485352
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109486935
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111501053
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 109484811
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 109484756
2-ethyl-N-[2-[ethyl(propyl)amino]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485723
2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485068

Frequently Asked Questions

What is the IUPAC name of 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 109485259) is 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCC1CN(/C(=N/C)NCC(=O)N(C)CC(F)(F)F)CCS1.I.
What is the InChIKey of 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is KQZDQLNEUSBPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4OS.HI/c1-4-10-8-20(5-6-22-10)12(17-2)18-7-11(21)19(3)9-13(14,15)16;/h10H,4-9H2,1-3H3,(H,17,18);1H.
What are the key properties of 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 468.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 109485259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).