5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione

C11H12BrF3N2OS — CID 106480301

IUPAC5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESFC(F)(F)COCCc1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C11H12BrF3N2OS/c12-8-9(6-1-2-6)16-7(17-10(8)19)3-4-18-5-11(13,14)15/h6H,1-5H2,(H,16,17,19)
InChIKeyFAAASQVFZAGSGU-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.90
Rot. Bonds5

About 5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106480301) has the molecular formula C11H12BrF3N2OS and a molecular weight of 357.20 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106480301
Molecular FormulaC11H12BrF3N2OS
Molecular Weight357.20 g/mol
Exact Mass355.98
IUPAC Name5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESFC(F)(F)COCCc1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C11H12BrF3N2OS/c12-8-9(6-1-2-6)16-7(17-10(8)19)3-4-18-5-11(13,14)15/h6H,1-5H2,(H,16,17,19)
InChIKeyFAAASQVFZAGSGU-UHFFFAOYSA-N
XLogP3.90
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476868
6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106478383
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-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479375
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
5-bromo-6-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479782
5-bromo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106480046
5-bromo-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106480137
5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480282
5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106480302

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106480301) is 5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is FC(F)(F)COCCc1nc(=S)c(Br)c(C2CC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is FAAASQVFZAGSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2OS/c12-8-9(6-1-2-6)16-7(17-10(8)19)3-4-18-5-11(13,14)15/h6H,1-5H2,(H,16,17,19).
What are the key properties of 5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 357.20 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).