5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one

C10H14N2OS — CID 10774826

IUPAC5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c(C)c(CC)c1=O
InChIInChI=1S/C10H14N2OS/c1-4-6-12-9(13)8(5-2)7(3)11-10(12)14/h4H,1,5-6H2,2-3H3,(H,11,14)
InChIKeyPNFGNEOZGXZOBJ-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.96
Rot. Bonds3

About 5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one

5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 10774826) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID10774826
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c(C)c(CC)c1=O
InChIInChI=1S/C10H14N2OS/c1-4-6-12-9(13)8(5-2)7(3)11-10(12)14/h4H,1,5-6H2,2-3H3,(H,11,14)
InChIKeyPNFGNEOZGXZOBJ-UHFFFAOYSA-N
XLogP1.96
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 10774826) is 5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one is C=CCn1c(=S)[nH]c(C)c(CC)c1=O.
What is the InChIKey of 5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is PNFGNEOZGXZOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-4-6-12-9(13)8(5-2)7(3)11-10(12)14/h4H,1,5-6H2,2-3H3,(H,11,14).
What are the key properties of 5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 210.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 10774826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).