2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione

C5H3F3N2S — CID 141015818

IUPAC2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione
SMILESFC(F)(F)C(=S)c1ccn[nH]1
InChIInChI=1S/C5H3F3N2S/c6-5(7,8)4(11)3-1-2-9-10-3/h1-2H,(H,9,10)
InChIKeyXAJNTJOGWKRRME-UHFFFAOYSA-N
MW180.15 g/mol
LogP1.69
Rot. Bonds1

About 2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione

2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione (PubChem CID 141015818) has the molecular formula C5H3F3N2S and a molecular weight of 180.15 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione
PubChem CID141015818
Molecular FormulaC5H3F3N2S
Molecular Weight180.15 g/mol
Exact Mass180.00
IUPAC Name2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione
SMILESFC(F)(F)C(=S)c1ccn[nH]1
InChIInChI=1S/C5H3F3N2S/c6-5(7,8)4(11)3-1-2-9-10-3/h1-2H,(H,9,10)
InChIKeyXAJNTJOGWKRRME-UHFFFAOYSA-N
XLogP1.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1H-pyrazole-5-carbothiohydrazide
CID 54470099
1H-pyrazole-5-carboxylic acid;zinc
CID 158581218
copper(1+);1H-pyrazole-5-carboxylate
CID 70037114
1H-pyrazole-5-carboxamide;hydrate
CID 172743817
5-(trifluoromethyl)-1H-pyrazole;hydrochloride
CID 142631997
N-(3-amino-2,2-difluoropropyl)-1H-pyrazole-5-carboxamide
CID 114383559
5-[bromo(difluoro)methyl]-1H-pyrazole
CID 125448985
N-(2,2,2-trifluoroethoxymethyl)-1H-pyrazole-5-carboxamide
CID 157116190
dihydroxy(oxo)phosphanium;1H-pyrazole-5-carboxylic acid
CID 158864481
5-(trifluoromethylsulfonyl)-1H-pyrazole
CID 54057584
(Z)-1-(1H-pyrazol-5-yl)ethylidenehydrazine
CID 137269091
2-(1H-pyrazol-5-yl)prop-2-enoic acid
CID 68994792

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione?
The IUPAC name of 2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione (CID 141015818) is 2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione.
What is the SMILES notation for 2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione?
The canonical SMILES for 2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione is FC(F)(F)C(=S)c1ccn[nH]1.
What is the InChIKey of 2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione?
The InChIKey is XAJNTJOGWKRRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2S/c6-5(7,8)4(11)3-1-2-9-10-3/h1-2H,(H,9,10).
What are the key properties of 2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione?
2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione has a molecular weight of 180.15 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethanethione is sourced from PubChem (CID 141015818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).