5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C7H10N2O2S — CID 97035449

IUPAC5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOCCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H10N2O2S/c1-11-3-2-5-4-8-7(12)9-6(5)10/h4H,2-3H2,1H3,(H2,8,9,10,12)
InChIKeyFNPIEMYFTJVTPC-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.62
Rot. Bonds3

About 5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 97035449) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID97035449
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOCCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H10N2O2S/c1-11-3-2-5-4-8-7(12)9-6(5)10/h4H,2-3H2,1H3,(H2,8,9,10,12)
InChIKeyFNPIEMYFTJVTPC-UHFFFAOYSA-N
XLogP0.62
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
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 5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 97035449) is 5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one is COCCc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is FNPIEMYFTJVTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-11-3-2-5-4-8-7(12)9-6(5)10/h4H,2-3H2,1H3,(H2,8,9,10,12).
What are the key properties of 5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 186.24 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 97035449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).