2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C8H9F3N2OS — CID 135561637

IUPAC2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCCSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H9F3N2OS/c1-2-3-15-7-12-5(8(9,10)11)4-6(14)13-7/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyGDCBFYBZFHEIGD-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.29
Rot. Bonds3

About 2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135561637) has the molecular formula C8H9F3N2OS and a molecular weight of 238.23 g/mol. Its IUPAC name is 2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135561637
Molecular FormulaC8H9F3N2OS
Molecular Weight238.23 g/mol
Exact Mass238.04
IUPAC Name2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCCSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H9F3N2OS/c1-2-3-15-7-12-5(8(9,10)11)4-6(14)13-7/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyGDCBFYBZFHEIGD-UHFFFAOYSA-N
XLogP2.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-ol
CID 135410006
6-Amino-2-(propylsulfanyl)-4-pyrimidinol
CID 135403554
6-ethyl-2-[(3,4,4-trifluoro-3-butenyl)sulfanyl]-4(3H)-pyrimidinone
CID 135439670
2-(Hexylthio)-6-methylpyrimidin-4(1H)-one
CID 135412234
4-Pyrimidinol, 2-(ethylthio)-6-methyl-
CID 135408761
6-Amino-2-(butylthio)pyrimidin-4-ol
CID 135444121
6-ethyl-2-[(3-fluoropropyl)sulfanyl]-4(3H)-pyrimidinone
CID 135439656
6-Methyl-2-(propylthio)pyrimidin-4-ol
CID 135411363
N-methyl[6-oxo-4-(trifluoromethyl)-1,6-dihydro-2-pyrimidinylthio]acetamide
CID 135561733
ST025749
CID 135422870
4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one
CID 135462117
6-Amino-2-pentylthio-3-hydropyrimidin-4-one
CID 135463589

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135561637) is 2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCCSc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is GDCBFYBZFHEIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2OS/c1-2-3-15-7-12-5(8(9,10)11)4-6(14)13-7/h4H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 238.23 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).