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

C7H7F3N2OS — CID 135561636

IUPAC2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C7H7F3N2OS/c1-2-14-6-11-4(7(8,9)10)3-5(13)12-6/h3H,2H2,1H3,(H,11,12,13)
InChIKeySGRGYWVPMIRUTA-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.90
Rot. Bonds2

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

2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135561636) has the molecular formula C7H7F3N2OS and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135561636
Molecular FormulaC7H7F3N2OS
Molecular Weight224.21 g/mol
Exact Mass224.02
IUPAC Name2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C7H7F3N2OS/c1-2-14-6-11-4(7(8,9)10)3-5(13)12-6/h3H,2H2,1H3,(H,11,12,13)
InChIKeySGRGYWVPMIRUTA-UHFFFAOYSA-N
XLogP1.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Methyl-2-(methylsulfanyl)pyrimidin-4(1H)-one
CID 135400507
2-(Methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-ol
CID 135410006
6-ethyl-2-[(3,4,4-trifluoro-3-butenyl)sulfanyl]-4(3H)-pyrimidinone
CID 135439670
4-Pyrimidinol, 2-(ethylthio)-6-methyl-
CID 135408761
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
N-(tert-butyl)-2-((6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135561736
Methyl 2-((6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl)thio)propanoate
CID 135931485
2-Butyl-6-methylthiouracil
CID 135414048
Stk273739
CID 135463751
4-amino-2-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidin-6-one
CID 136139790

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135561636) is 2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCSc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is SGRGYWVPMIRUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2OS/c1-2-14-6-11-4(7(8,9)10)3-5(13)12-6/h3H,2H2,1H3,(H,11,12,13).
What are the key properties of 2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 224.21 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).