1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone

C13H12N2OS2 — CID 756861

IUPAC1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone
SMILESCSc1nc(-c2ccccc2)[nH]c(=S)c1C(C)=O
InChIInChI=1S/C13H12N2OS2/c1-8(16)10-12(17)14-11(15-13(10)18-2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,15,17)
InChIKeyJLRXHPHSVRNKKI-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.73
Rot. Bonds3

About 1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone

1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone (PubChem CID 756861) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone
PubChem CID756861
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC Name1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone
SMILESCSc1nc(-c2ccccc2)[nH]c(=S)c1C(C)=O
InChIInChI=1S/C13H12N2OS2/c1-8(16)10-12(17)14-11(15-13(10)18-2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,15,17)
InChIKeyJLRXHPHSVRNKKI-UHFFFAOYSA-N
XLogP3.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.73
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 1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone (CID 756861) is 1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone is CSc1nc(-c2ccccc2)[nH]c(=S)c1C(C)=O.
What is the InChIKey of 1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The InChIKey is JLRXHPHSVRNKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c1-8(16)10-12(17)14-11(15-13(10)18-2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,15,17).
What are the key properties of 1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone has a molecular weight of 276.39 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidin-5-yl)ethanone is sourced from PubChem (CID 756861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).