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

C8H7F3N2OS — CID 139886178

IUPAC3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1C1CC1
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)5-3-6(14)13(4-1-2-4)7(15)12-5/h3-4H,1-2H2,(H,12,15)
InChIKeyKIKGYCQMNJDHRC-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.26
Rot. Bonds1

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

3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (PubChem CID 139886178) has the molecular formula C8H7F3N2OS and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
PubChem CID139886178
Molecular FormulaC8H7F3N2OS
Molecular Weight236.22 g/mol
Exact Mass236.02
IUPAC Name3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1C1CC1
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)5-3-6(14)13(4-1-2-4)7(15)12-5/h3-4H,1-2H2,(H,12,15)
InChIKeyKIKGYCQMNJDHRC-UHFFFAOYSA-N
XLogP2.26
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (CID 139886178) is 3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is O=c1cc(C(F)(F)F)[nH]c(=S)n1C1CC1.
What is the InChIKey of 3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The InChIKey is KIKGYCQMNJDHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2OS/c9-8(10,11)5-3-6(14)13(4-1-2-4)7(15)12-5/h3-4H,1-2H2,(H,12,15).
What are the key properties of 3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one has a molecular weight of 236.22 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 139886178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).