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

C12H14BrF3N2S — CID 106482093

IUPAC5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESFC(F)(F)CCc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C12H14BrF3N2S/c13-9-10(7-3-1-2-4-7)17-8(18-11(9)19)5-6-12(14,15)16/h7H,1-6H2,(H,17,18,19)
InChIKeyQTJPWRQGIYOKJO-UHFFFAOYSA-N
MW355.22 g/mol
LogP5.05
Rot. Bonds3

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

5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (PubChem CID 106482093) has the molecular formula C12H14BrF3N2S and a molecular weight of 355.22 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
PubChem CID106482093
Molecular FormulaC12H14BrF3N2S
Molecular Weight355.22 g/mol
Exact Mass354.00
IUPAC Name5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESFC(F)(F)CCc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C12H14BrF3N2S/c13-9-10(7-3-1-2-4-7)17-8(18-11(9)19)5-6-12(14,15)16/h7H,1-6H2,(H,17,18,19)
InChIKeyQTJPWRQGIYOKJO-UHFFFAOYSA-N
XLogP5.05
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106480054
5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480282
5-bromo-6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106480309
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-(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
2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 114217014
2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 114217015

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (CID 106482093) is 5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is FC(F)(F)CCc1nc(=S)c(Br)c(C2CCCC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The InChIKey is QTJPWRQGIYOKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2S/c13-9-10(7-3-1-2-4-7)17-8(18-11(9)19)5-6-12(14,15)16/h7H,1-6H2,(H,17,18,19).
What are the key properties of 5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione has a molecular weight of 355.22 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).