4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

C8H10N2OS — CID 135463751

IUPAC4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C8H10N2OS/c1-3-4-12-8-9-6(2)5-7(11)10-8/h3,5H,1,4H2,2H3,(H,9,10,11)
InChIKeyJOFZOGAPEWTUMI-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.36
Rot. Bonds3

About 4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135463751) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID135463751
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C8H10N2OS/c1-3-4-12-8-9-6(2)5-7(11)10-8/h3,5H,1,4H2,2H3,(H,9,10,11)
InChIKeyJOFZOGAPEWTUMI-UHFFFAOYSA-N
XLogP1.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 135463751) is 4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JOFZOGAPEWTUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-3-4-12-8-9-6(2)5-7(11)10-8/h3,5H,1,4H2,2H3,(H,9,10,11).
What are the key properties of 4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 182.25 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135463751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).