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

C5H5FN2OS — CID 3246120

IUPAC6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(CF)[nH]c(=S)[nH]1
InChIInChI=1S/C5H5FN2OS/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10)
InChIKeyPTFKKKOYWVQBCY-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.90
Rot. Bonds1

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

6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3246120) has the molecular formula C5H5FN2OS and a molecular weight of 160.17 g/mol. Its IUPAC name is 6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3246120
Molecular FormulaC5H5FN2OS
Molecular Weight160.17 g/mol
Exact Mass160.01
IUPAC Name6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(CF)[nH]c(=S)[nH]1
InChIInChI=1S/C5H5FN2OS/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10)
InChIKeyPTFKKKOYWVQBCY-UHFFFAOYSA-N
XLogP0.90
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.90
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-Trifluoromethyl-2-thiouracil
CID 1239796
6-Amino-2-thiouracil
CID 1201441
6-(1-Fluoroethyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 11816149
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
2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one
CID 88612580
5-Fluoro-6-methyl-2-sulfanylpyrimidin-4-ol
CID 90936871
6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 143946350
3,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 21651869
6-Methyl-iodothiouracil
CID 129720870

Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 3246120) is 6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(CF)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is PTFKKKOYWVQBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FN2OS/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10).
What are the key properties of 6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 160.17 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3246120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).