5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C5H5FN2OS — CID 90936871

IUPAC5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1F
InChIInChI=1S/C5H5FN2OS/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)
InChIKeyFJAUHWHVMOTUCQ-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.88
Rot. Bonds

About 5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 90936871) has the molecular formula C5H5FN2OS and a molecular weight of 160.17 g/mol. Its IUPAC name is 5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID90936871
Molecular FormulaC5H5FN2OS
Molecular Weight160.17 g/mol
Exact Mass160.01
IUPAC Name5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1F
InChIInChI=1S/C5H5FN2OS/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)
InChIKeyFJAUHWHVMOTUCQ-UHFFFAOYSA-N
XLogP0.88
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.88
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
5,6-Dimethyl-2-thiouracil
CID 2736249
6-(Fluoromethyl)-2-mercapto-4-pyrimidinol
CID 3246120
5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
CID 19821803
6-(Difluoromethyl)-4-hydroxypyrimidine-2(1H)-thione
CID 22086189
1-Methyl-2-sulfanylidene-6-(trifluoromethyl)-2,3-dihydropyrimidin-4(1H)-one
CID 22340989
6-Methyl-iodothiouracil
CID 129720870
sodium 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 21150926
Sodium methylthiouracil
CID 23692763
6-(Difluoromethyl)-5-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
CID 126849413
6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium
CID 54611037

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 90936871) is 5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1F.
What is the InChIKey of 5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is FJAUHWHVMOTUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FN2OS/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10).
What are the key properties of 5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 160.17 g/mol, XLogP of 0.88, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 90936871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).