[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide

C10H10F3N3OS — CID 59218617

IUPAC[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(CCc1ccc(C(F)(F)F)nc1)=NC#N
InChIInChI=1S/C10H10F3N3OS/c1-18(17,16-7-14)5-4-8-2-3-9(15-6-8)10(11,12)13/h2-3,6H,4-5H2,1H3
InChIKeyKIBSXMZUMDMTPM-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.22
Rot. Bonds3

About [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide

[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide (PubChem CID 59218617) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
PubChem CID59218617
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC Name[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(CCc1ccc(C(F)(F)F)nc1)=NC#N
InChIInChI=1S/C10H10F3N3OS/c1-18(17,16-7-14)5-4-8-2-3-9(15-6-8)10(11,12)13/h2-3,6H,4-5H2,1H3
InChIKeyKIBSXMZUMDMTPM-UHFFFAOYSA-N
XLogP2.22
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium
CID 90020042
[methyl-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
CID 162605120
5-propyl-2-(trifluoromethyl)pyridine
CID 23544356
2,2,2-trifluoro-N-[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]acetamide
CID 162545733
[[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 59265949
[[(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
5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine
CID 90993979
[(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 122692123
N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide
CID 134243455
5-(3-iodopropyl)-2-(trifluoromethyl)pyridine
CID 54758386
5-(fluoromethyl)-2-(trifluoromethyl)pyridine
CID 177038549
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]methanesulfonamide
CID 141181632

Frequently Asked Questions

What is the IUPAC name of [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The IUPAC name of [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide (CID 59218617) is [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide is CS(=O)(CCc1ccc(C(F)(F)F)nc1)=NC#N.
What is the InChIKey of [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The InChIKey is KIBSXMZUMDMTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c1-18(17,16-7-14)5-4-8-2-3-9(15-6-8)10(11,12)13/h2-3,6H,4-5H2,1H3.
What are the key properties of [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide has a molecular weight of 277.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 59218617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).