6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione

C8H9F3N2S — CID 106476083

IUPAC6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CC(F)(F)F)[nH]1
InChIInChI=1S/C8H9F3N2S/c1-2-5-3-7(14)13-6(12-5)4-8(9,10)11/h3H,2,4H2,1H3,(H,12,13,14)
InChIKeyBUIFMZFTLYCVAN-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.81
Rot. Bonds2

About 6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione

6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (PubChem CID 106476083) has the molecular formula C8H9F3N2S and a molecular weight of 222.23 g/mol. Its IUPAC name is 6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
PubChem CID106476083
Molecular FormulaC8H9F3N2S
Molecular Weight222.23 g/mol
Exact Mass222.04
IUPAC Name6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CC(F)(F)F)[nH]1
InChIInChI=1S/C8H9F3N2S/c1-2-5-3-7(14)13-6(12-5)4-8(9,10)11/h3H,2,4H2,1H3,(H,12,13,14)
InChIKeyBUIFMZFTLYCVAN-UHFFFAOYSA-N
XLogP2.81
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475072
6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475097
6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475328
6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475352
6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475581
6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612
6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475833
6-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476107
2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476108
6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476114
5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476847
5-ethyl-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476876

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (CID 106476083) is 6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(CC(F)(F)F)[nH]1.
What is the InChIKey of 6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The InChIKey is BUIFMZFTLYCVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2S/c1-2-5-3-7(14)13-6(12-5)4-8(9,10)11/h3H,2,4H2,1H3,(H,12,13,14).
What are the key properties of 6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione has a molecular weight of 222.23 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).