2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

C5H3F3N2OS — CID 1239796

IUPAC2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)[nH]1
InChIInChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
InChIKeyYZAOETRYQWFEOY-UHFFFAOYSA-N
MW196.15 g/mol
LogP1.45
Rot. Bonds

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

2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (PubChem CID 1239796) has the molecular formula C5H3F3N2OS and a molecular weight of 196.15 g/mol. Its IUPAC name is 2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
PubChem CID1239796
Molecular FormulaC5H3F3N2OS
Molecular Weight196.15 g/mol
Exact Mass195.99
IUPAC Name2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)[nH]1
InChIInChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
InChIKeyYZAOETRYQWFEOY-UHFFFAOYSA-N
XLogP1.45
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.15
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methylthiouracil
CID 667493
6-(Fluoromethyl)-2-mercapto-4-pyrimidinol
CID 3246120
6-(Heptafluoropropyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 71410137
6-hydroxy-1-methyl-4-(trifluoromethyl)-2(1H)-pyrimidinethione
CID 1484043
N-[6-oxo-4-(trifluoromethyl)-1,6-dihydro-2-pyrimidinyl]thiourea
CID 135494826
6-fluoro-2-sulfanylidene-1H-pyrimidin-4-one
CID 21484609
6-(Difluoromethyl)-4-hydroxypyrimidine-2(1H)-thione
CID 22086189
1-Methyl-2-sulfanylidene-6-(trifluoromethyl)-2,3-dihydropyrimidin-4(1H)-one
CID 22340989
6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 88448669
2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one
CID 88612580
5-Fluoro-6-methyl-2-sulfanylpyrimidin-4-ol
CID 90936871
6-Methyl-iodothiouracil
CID 129720870

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (CID 1239796) is 2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is O=c1cc(C(F)(F)F)[nH]c(=S)[nH]1.
What is the InChIKey of 2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The InChIKey is YZAOETRYQWFEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12).
What are the key properties of 2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one has a molecular weight of 196.15 g/mol, XLogP of 1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 1239796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).