[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate

C15H18F3N3O2S2 — CID 99935291

IUPAC[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate
SMILESC[C@H]1CN(C(=S)SCC(=O)Nc2ccc(C(F)(F)F)cn2)C[C@H](C)O1
InChIInChI=1S/C15H18F3N3O2S2/c1-9-6-21(7-10(2)23-9)14(24)25-8-13(22)20-12-4-3-11(5-19-12)15(16,17)18/h3-5,9-10H,6-8H2,1-2H3,(H,19,20,22)/t9-,10-/m0/s1
InChIKeyABYKDTAFBVIEOF-UWVGGRQHSA-N
MW393.46 g/mol
LogP3.17
Rot. Bonds3

About [2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate

[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate (PubChem CID 99935291) has the molecular formula C15H18F3N3O2S2 and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate
PubChem CID99935291
Molecular FormulaC15H18F3N3O2S2
Molecular Weight393.46 g/mol
Exact Mass393.08
IUPAC Name[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate
SMILESC[C@H]1CN(C(=S)SCC(=O)Nc2ccc(C(F)(F)F)cn2)C[C@H](C)O1
InChIInChI=1S/C15H18F3N3O2S2/c1-9-6-21(7-10(2)23-9)14(24)25-8-13(22)20-12-4-3-11(5-19-12)15(16,17)18/h3-5,9-10H,6-8H2,1-2H3,(H,19,20,22)/t9-,10-/m0/s1
InChIKeyABYKDTAFBVIEOF-UWVGGRQHSA-N
XLogP3.17
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 46430345
(2,6-dimethylmorpholin-4-yl)-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 17447797
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967
4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 151338790
5-methyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]butyl]oxolane-2-carboxamide
CID 166333190
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
CID 55747812
(2,6-dimethylmorpholin-4-yl)-[6-(ethylamino)-3-pyridinyl]methanone
CID 62171862
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[6-(ethylamino)-3-pyridinyl]methanone
CID 104960451
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 1276717
[1-(phenylcarbamoyl)piperidin-4-yl] 2-(2,6-dimethylmorpholine-4-carbothioyl)sulfanylacetate
CID 87048353
(E)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide
CID 51938691

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate?
The IUPAC name of [2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate (CID 99935291) is [2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate.
What is the SMILES notation for [2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate?
The canonical SMILES for [2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate is C[C@H]1CN(C(=S)SCC(=O)Nc2ccc(C(F)(F)F)cn2)C[C@H](C)O1.
What is the InChIKey of [2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate?
The InChIKey is ABYKDTAFBVIEOF-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H18F3N3O2S2/c1-9-6-21(7-10(2)23-9)14(24)25-8-13(22)20-12-4-3-11(5-19-12)15(16,17)18/h3-5,9-10H,6-8H2,1-2H3,(H,19,20,22)/t9-,10-/m0/s1.
What are the key properties of [2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate?
[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate has a molecular weight of 393.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate is sourced from PubChem (CID 99935291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).