5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione

C11H14BrF3N2OS — CID 106479634

IUPAC5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(COCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C11H14BrF3N2OS/c1-10(2,3)8-7(12)9(19)17-6(16-8)4-18-5-11(13,14)15/h4-5H2,1-3H3,(H,16,17,19)
InChIKeyUJXOYOWGIUZLRQ-UHFFFAOYSA-N
MW359.21 g/mol
LogP4.28
Rot. Bonds3

About 5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106479634) has the molecular formula C11H14BrF3N2OS and a molecular weight of 359.21 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106479634
Molecular FormulaC11H14BrF3N2OS
Molecular Weight359.21 g/mol
Exact Mass358.00
IUPAC Name5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(COCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C11H14BrF3N2OS/c1-10(2,3)8-7(12)9(19)17-6(16-8)4-18-5-11(13,14)15/h4-5H2,1-3H3,(H,16,17,19)
InChIKeyUJXOYOWGIUZLRQ-UHFFFAOYSA-N
XLogP4.28
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475404
6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475437
6-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475904
6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475944
6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476193
5-ethyl-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106476929
5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476964
6-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106478186
5-bromo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479082
5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479121
5-bromo-6-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479279
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479280

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (CID 106479634) is 5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(COCC(F)(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is UJXOYOWGIUZLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2OS/c1-10(2,3)8-7(12)9(19)17-6(16-8)4-18-5-11(13,14)15/h4-5H2,1-3H3,(H,16,17,19).
What are the key properties of 5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 359.21 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).