2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide

C8H6ClF3N2S — CID 91664064

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide
SMILESNC(=S)Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H6ClF3N2S/c9-5-1-4(8(10,11)12)3-14-6(5)2-7(13)15/h1,3H,2H2,(H2,13,15)
InChIKeyMCCPZOVEZKVIEM-UHFFFAOYSA-N
MW254.66 g/mol
LogP2.58
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide (PubChem CID 91664064) has the molecular formula C8H6ClF3N2S and a molecular weight of 254.66 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide
PubChem CID91664064
Molecular FormulaC8H6ClF3N2S
Molecular Weight254.66 g/mol
Exact Mass253.99
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide
SMILESNC(=S)Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H6ClF3N2S/c9-5-1-4(8(10,11)12)3-14-6(5)2-7(13)15/h1,3H,2H2,(H2,13,15)
InChIKeyMCCPZOVEZKVIEM-UHFFFAOYSA-N
XLogP2.58
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.66
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide
CID 103596102
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetyl]amino]propyl]acetamide
CID 3759280
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-cyclopropylacetamide
CID 1491758
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethylazanium chloride
CID 22637222
N',2-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetohydrazide
CID 5144250
2-chloro-N'-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidamide
CID 87950496
2-butyl-3-chloro-5-(trifluoromethyl)pyridine
CID 68842183
3-chloro-2-[2-(2-chlorophenyl)ethyl]-5-(trifluoromethyl)pyridine
CID 134966661
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea
CID 84820031
2-but-3-ynyl-3-chloro-5-(trifluoromethyl)pyridine
CID 166452013
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 150376040
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide
CID 4679895

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide (CID 91664064) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide is NC(=S)Cc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide?
The InChIKey is MCCPZOVEZKVIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2S/c9-5-1-4(8(10,11)12)3-14-6(5)2-7(13)15/h1,3H,2H2,(H2,13,15).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide has a molecular weight of 254.66 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide is sourced from PubChem (CID 91664064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).