5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione

C12H15BrF4N2OS — CID 106481129

IUPAC5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(COCC(F)(F)C(F)F)nc(=S)c1Br
InChIInChI=1S/C12H15BrF4N2OS/c1-6(2)3-7-9(13)10(21)19-8(18-7)4-20-5-12(16,17)11(14)15/h6,11H,3-5H2,1-2H3,(H,18,19,21)
InChIKeyQHUJTZXMNILWCG-UHFFFAOYSA-N
MW391.23 g/mol
LogP4.52
Rot. Bonds7

About 5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione

5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106481129) has the molecular formula C12H15BrF4N2OS and a molecular weight of 391.23 g/mol. Its IUPAC name is 5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106481129
Molecular FormulaC12H15BrF4N2OS
Molecular Weight391.23 g/mol
Exact Mass390.00
IUPAC Name5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(COCC(F)(F)C(F)F)nc(=S)c1Br
InChIInChI=1S/C12H15BrF4N2OS/c1-6(2)3-7-9(13)10(21)19-8(18-7)4-20-5-12(16,17)11(14)15/h6,11H,3-5H2,1-2H3,(H,18,19,21)
InChIKeyQHUJTZXMNILWCG-UHFFFAOYSA-N
XLogP4.52
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475146
6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475404
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-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106477932
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-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
5-bromo-6-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479337
5-bromo-6-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479375
5-bromo-6-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479595

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (CID 106481129) is 5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(COCC(F)(F)C(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is QHUJTZXMNILWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF4N2OS/c1-6(2)3-7-9(13)10(21)19-8(18-7)4-20-5-12(16,17)11(14)15/h6,11H,3-5H2,1-2H3,(H,18,19,21).
What are the key properties of 5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 391.23 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).