3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

C8H7F3N2OS — CID 18549209

IUPAC3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESC=CCn1c(=O)cc(C(F)(F)F)[nH]c1=S
InChIInChI=1S/C8H7F3N2OS/c1-2-3-13-6(14)4-5(8(9,10)11)12-7(13)15/h2,4H,1,3H2,(H,12,15)
InChIKeyHCIMFSTUEJVPJE-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.11
Rot. Bonds2

About 3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (PubChem CID 18549209) has the molecular formula C8H7F3N2OS and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
PubChem CID18549209
Molecular FormulaC8H7F3N2OS
Molecular Weight236.22 g/mol
Exact Mass236.02
IUPAC Name3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESC=CCn1c(=O)cc(C(F)(F)F)[nH]c1=S
InChIInChI=1S/C8H7F3N2OS/c1-2-3-13-6(14)4-5(8(9,10)11)12-7(13)15/h2,4H,1,3H2,(H,12,15)
InChIKeyHCIMFSTUEJVPJE-UHFFFAOYSA-N
XLogP2.11
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.11
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 3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The IUPAC name of 3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (CID 18549209) is 3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is C=CCn1c(=O)cc(C(F)(F)F)[nH]c1=S.
What is the InChIKey of 3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The InChIKey is HCIMFSTUEJVPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2OS/c1-2-3-13-6(14)4-5(8(9,10)11)12-7(13)15/h2,4H,1,3H2,(H,12,15).
What are the key properties of 3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one has a molecular weight of 236.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 18549209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).