1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C7H8N2OS — CID 13153646

IUPAC1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C7H8N2OS/c1-2-4-9-5-3-6(10)8-7(9)11/h2-3,5H,1,4H2,(H,8,10,11)
InChIKeyFSHZGWAEDFTEAZ-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.09
Rot. Bonds2

About 1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 13153646) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
PubChem CID13153646
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C7H8N2OS/c1-2-4-9-5-3-6(10)8-7(9)11/h2-3,5H,1,4H2,(H,8,10,11)
InChIKeyFSHZGWAEDFTEAZ-UHFFFAOYSA-N
XLogP1.09
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.09
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 1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 13153646) is 1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is C=CCn1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is FSHZGWAEDFTEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-2-4-9-5-3-6(10)8-7(9)11/h2-3,5H,1,4H2,(H,8,10,11).
What are the key properties of 1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 168.22 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 13153646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).