2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H9F3N2OS2 — CID 136797652

IUPAC2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCCc2cccs2)[nH]1
InChIInChI=1S/C11H9F3N2OS2/c12-11(13,14)8-6-9(17)16-10(15-8)19-5-3-7-2-1-4-18-7/h1-2,4,6H,3,5H2,(H,15,16,17)
InChIKeyJGFIQJLXFDRKMR-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.18
Rot. Bonds4

About 2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136797652) has the molecular formula C11H9F3N2OS2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136797652
Molecular FormulaC11H9F3N2OS2
Molecular Weight306.33 g/mol
Exact Mass306.01
IUPAC Name2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCCc2cccs2)[nH]1
InChIInChI=1S/C11H9F3N2OS2/c12-11(13,14)8-6-9(17)16-10(15-8)19-5-3-7-2-1-4-18-7/h1-2,4,6H,3,5H2,(H,15,16,17)
InChIKeyJGFIQJLXFDRKMR-UHFFFAOYSA-N
XLogP3.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methylsulfanyl imidazol-4-one, 8
CID 135932619
2-[(4-Hydroxy-6-methylpyrimidin-2-YL)sulfanyl]-1-(thiophen-2-YL)ethanone
CID 135407493
2-(Cyclopentylthio)-6-[(phenylthio)methyl]pyrimidin-4(3H)-one
CID 135496373
2-sec-butylsulfanyl-4-(2-thienylmethyl)-1H-pyrimidin-6-one
CID 135511205
2-cyclopentylsulfanyl-4-(2-thienylmethyl)-1H-pyrimidin-6-one
CID 135511206
2-cyclohexylsulfanyl-4-(2-thienylmethyl)-1H-pyrimidin-6-one
CID 135511207
(4E)-2-methylsulfanyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 135445605
6-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-4-one
CID 135519210
2-[2-(benzenesulfinyl)ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136217225
2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741373
2-[2-[(S)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136756962
2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136756963

Frequently Asked Questions

What is the IUPAC name of 2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136797652) is 2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCCc2cccs2)[nH]1.
What is the InChIKey of 2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is JGFIQJLXFDRKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS2/c12-11(13,14)8-6-9(17)16-10(15-8)19-5-3-7-2-1-4-18-7/h1-2,4,6H,3,5H2,(H,15,16,17).
What are the key properties of 2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 306.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiophen-2-ylethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136797652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).