1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone

C8H10N2OS — CID 22110117

IUPAC1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(C)[nH]c(C)nc1=S
InChIInChI=1S/C8H10N2OS/c1-4-7(5(2)11)8(12)10-6(3)9-4/h1-3H3,(H,9,10,12)
InChIKeyHSVILJCLICGFSS-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.96
Rot. Bonds1

About 1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone

1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone (PubChem CID 22110117) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
PubChem CID22110117
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(C)[nH]c(C)nc1=S
InChIInChI=1S/C8H10N2OS/c1-4-7(5(2)11)8(12)10-6(3)9-4/h1-3H3,(H,9,10,12)
InChIKeyHSVILJCLICGFSS-UHFFFAOYSA-N
XLogP1.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone (CID 22110117) is 1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone is CC(=O)c1c(C)[nH]c(C)nc1=S.
What is the InChIKey of 1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The InChIKey is HSVILJCLICGFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-4-7(5(2)11)8(12)10-6(3)9-4/h1-3H3,(H,9,10,12).
What are the key properties of 1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone has a molecular weight of 182.25 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone is sourced from PubChem (CID 22110117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).