3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

C12H9F3N2OS2 — CID 139907660

IUPAC3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESCSc1cccc(-n2c(=O)cc(C(F)(F)F)[nH]c2=S)c1
InChIInChI=1S/C12H9F3N2OS2/c1-20-8-4-2-3-7(5-8)17-10(18)6-9(12(13,14)15)16-11(17)19/h2-6H,1H3,(H,16,19)
InChIKeyJYQQRYTWIUFPOL-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.64
Rot. Bonds2

About 3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (PubChem CID 139907660) has the molecular formula C12H9F3N2OS2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
PubChem CID139907660
Molecular FormulaC12H9F3N2OS2
Molecular Weight318.35 g/mol
Exact Mass318.01
IUPAC Name3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESCSc1cccc(-n2c(=O)cc(C(F)(F)F)[nH]c2=S)c1
InChIInChI=1S/C12H9F3N2OS2/c1-20-8-4-2-3-7(5-8)17-10(18)6-9(12(13,14)15)16-11(17)19/h2-6H,1H3,(H,16,19)
InChIKeyJYQQRYTWIUFPOL-UHFFFAOYSA-N
XLogP3.64
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The IUPAC name of 3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (CID 139907660) is 3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is CSc1cccc(-n2c(=O)cc(C(F)(F)F)[nH]c2=S)c1.
What is the InChIKey of 3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The InChIKey is JYQQRYTWIUFPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS2/c1-20-8-4-2-3-7(5-8)17-10(18)6-9(12(13,14)15)16-11(17)19/h2-6H,1H3,(H,16,19).
What are the key properties of 3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one has a molecular weight of 318.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 139907660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).