5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C12H15BrF2N2S — CID 114217020

IUPAC5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(C2CCC(F)(F)C2)nc(=S)c1Br
InChIInChI=1S/C12H15BrF2N2S/c1-6(2)9-8(13)11(18)17-10(16-9)7-3-4-12(14,15)5-7/h6-7H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyIJDGYXCRQFNBEC-UHFFFAOYSA-N
MW337.23 g/mol
LogP4.93
Rot. Bonds2

About 5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 114217020) has the molecular formula C12H15BrF2N2S and a molecular weight of 337.23 g/mol. Its IUPAC name is 5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID114217020
Molecular FormulaC12H15BrF2N2S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(C2CCC(F)(F)C2)nc(=S)c1Br
InChIInChI=1S/C12H15BrF2N2S/c1-6(2)9-8(13)11(18)17-10(16-9)7-3-4-12(14,15)5-7/h6-7H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyIJDGYXCRQFNBEC-UHFFFAOYSA-N
XLogP4.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 54.93
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

5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479558
5-bromo-6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479788
5-bromo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480027
5-bromo-6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106480054
5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106481063
6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481857
5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106482087
5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106482088
5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106482093
5-bromo-6-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 113839738
6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839854
5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839877

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 114217020) is 5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(C2CCC(F)(F)C2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is IJDGYXCRQFNBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2S/c1-6(2)9-8(13)11(18)17-10(16-9)7-3-4-12(14,15)5-7/h6-7H,3-5H2,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 337.23 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 114217020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).