2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide

C13H15F3N2O2S — CID 87752855

IUPAC2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide
SMILESC=C(C)C(=O)N=S(C)(=O)C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H15F3N2O2S/c1-8(2)12(19)18-21(4,20)9(3)10-5-6-11(17-7-10)13(14,15)16/h5-7,9H,1H2,2-4H3
InChIKeyDAMLBMNQCIJIBA-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.36
Rot. Bonds3

About 2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide

2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide (PubChem CID 87752855) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide
PubChem CID87752855
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide
SMILESC=C(C)C(=O)N=S(C)(=O)C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H15F3N2O2S/c1-8(2)12(19)18-21(4,20)9(3)10-5-6-11(17-7-10)13(14,15)16/h5-7,9H,1H2,2-4H3
InChIKeyDAMLBMNQCIJIBA-UHFFFAOYSA-N
XLogP3.36
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[[(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
CID 158337114
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
CID 68813957
2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial
CID 166650530
5-(1-iodoethyl)-2-(trifluoromethyl)pyridine
CID 142294771
[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium
CID 164715814
2,2,2-trifluoro-N-[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]acetamide
CID 162545733
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]methanesulfonamide
CID 141181632
5-[(2S)-butan-2-yl]-2-(trifluoromethyl)pyridine
CID 66695263
2,3-dihydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 170824360
methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
CID 87142003
4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide
CID 76564101
2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 59943629

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide?
The IUPAC name of 2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide (CID 87752855) is 2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide is C=C(C)C(=O)N=S(C)(=O)C(C)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide?
The InChIKey is DAMLBMNQCIJIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-8(2)12(19)18-21(4,20)9(3)10-5-6-11(17-7-10)13(14,15)16/h5-7,9H,1H2,2-4H3.
What are the key properties of 2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide?
2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide has a molecular weight of 320.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide is sourced from PubChem (CID 87752855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).