2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one

C9H9F3N2OS — CID 18549204

IUPAC2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=CCn1c(SC)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C9H9F3N2OS/c1-3-4-14-7(15)5-6(9(10,11)12)13-8(14)16-2/h3,5H,1,4H2,2H3
InChIKeySZWCQNVSMXULIE-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.17
Rot. Bonds3

About 2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one

2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 18549204) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is 2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID18549204
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=CCn1c(SC)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C9H9F3N2OS/c1-3-4-14-7(15)5-6(9(10,11)12)13-8(14)16-2/h3,5H,1,4H2,2H3
InChIKeySZWCQNVSMXULIE-UHFFFAOYSA-N
XLogP2.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one (CID 18549204) is 2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one is C=CCn1c(SC)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is SZWCQNVSMXULIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c1-3-4-14-7(15)5-6(9(10,11)12)13-8(14)16-2/h3,5H,1,4H2,2H3.
What are the key properties of 2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 250.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 18549204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).