2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one

C11H16N2OS — CID 135473137

IUPAC2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one
SMILESC=C(C)Cc1c(C)nc(SCC)[nH]c1=O
InChIInChI=1S/C11H16N2OS/c1-5-15-11-12-8(4)9(6-7(2)3)10(14)13-11/h2,5-6H2,1,3-4H3,(H,12,13,14)
InChIKeyGHAKCDQQMUHXJT-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.31
Rot. Bonds4

About 2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one

2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one (PubChem CID 135473137) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one
PubChem CID135473137
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one
SMILESC=C(C)Cc1c(C)nc(SCC)[nH]c1=O
InChIInChI=1S/C11H16N2OS/c1-5-15-11-12-8(4)9(6-7(2)3)10(14)13-11/h2,5-6H2,1,3-4H3,(H,12,13,14)
InChIKeyGHAKCDQQMUHXJT-UHFFFAOYSA-N
XLogP2.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.31
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 2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one (CID 135473137) is 2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one is C=C(C)Cc1c(C)nc(SCC)[nH]c1=O.
What is the InChIKey of 2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one?
The InChIKey is GHAKCDQQMUHXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-5-15-11-12-8(4)9(6-7(2)3)10(14)13-11/h2,5-6H2,1,3-4H3,(H,12,13,14).
What are the key properties of 2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one?
2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one has a molecular weight of 224.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135473137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).