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

C10H13F3N2S — CID 106475833

IUPAC6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CC(F)(F)F)[nH]1
InChIInChI=1S/C10H13F3N2S/c1-9(2,3)6-4-8(16)15-7(14-6)5-10(11,12)13/h4H,5H2,1-3H3,(H,14,15,16)
InChIKeyUZBCBOFJSLSWGS-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.54
Rot. Bonds1

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

6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (PubChem CID 106475833) has the molecular formula C10H13F3N2S and a molecular weight of 250.29 g/mol. Its IUPAC name is 6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
PubChem CID106475833
Molecular FormulaC10H13F3N2S
Molecular Weight250.29 g/mol
Exact Mass250.08
IUPAC Name6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CC(F)(F)F)[nH]1
InChIInChI=1S/C10H13F3N2S/c1-9(2,3)6-4-8(16)15-7(14-6)5-10(11,12)13/h4H,5H2,1-3H3,(H,14,15,16)
InChIKeyUZBCBOFJSLSWGS-UHFFFAOYSA-N
XLogP3.54
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.54
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

2-Tert-butyl-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine
CID 141872689
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-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612
6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475852
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475853
6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476083
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-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (CID 106475833) is 6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(CC(F)(F)F)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The InChIKey is UZBCBOFJSLSWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2S/c1-9(2,3)6-4-8(16)15-7(14-6)5-10(11,12)13/h4H,5H2,1-3H3,(H,14,15,16).
What are the key properties of 6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione has a molecular weight of 250.29 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).