5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

C11H14BrF3N2S — CID 106479558

IUPAC5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(CCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C11H14BrF3N2S/c1-10(2,3)8-7(12)9(18)17-6(16-8)4-5-11(13,14)15/h4-5H2,1-3H3,(H,16,17,18)
InChIKeyPEVOVGUEOQJNIL-UHFFFAOYSA-N
MW343.21 g/mol
LogP4.69
Rot. Bonds2

About 5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (PubChem CID 106479558) has the molecular formula C11H14BrF3N2S and a molecular weight of 343.21 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
PubChem CID106479558
Molecular FormulaC11H14BrF3N2S
Molecular Weight343.21 g/mol
Exact Mass342.00
IUPAC Name5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(CCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C11H14BrF3N2S/c1-10(2,3)8-7(12)9(18)17-6(16-8)4-5-11(13,14)15/h4-5H2,1-3H3,(H,16,17,18)
InChIKeyPEVOVGUEOQJNIL-UHFFFAOYSA-N
XLogP4.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 54.69
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-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475833
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
6-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106477861
6-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478111
6-ethyl-5-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106478136
5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479035
5-bromo-6-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479259
5-bromo-6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479287
5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479530
5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479549
5-bromo-6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479550

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (CID 106479558) is 5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(CCC(F)(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The InChIKey is PEVOVGUEOQJNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2S/c1-10(2,3)8-7(12)9(18)17-6(16-8)4-5-11(13,14)15/h4-5H2,1-3H3,(H,16,17,18).
What are the key properties of 5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione has a molecular weight of 343.21 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).