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

C11H13BrF2N2OS — CID 106480302

IUPAC5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESFC(F)COCCc1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C11H13BrF2N2OS/c12-9-10(6-1-2-6)15-8(16-11(9)18)3-4-17-5-7(13)14/h6-7H,1-5H2,(H,15,16,18)
InChIKeyJRSPCWSXXRYPNW-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.60
Rot. Bonds6

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

5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106480302) has the molecular formula C11H13BrF2N2OS and a molecular weight of 339.21 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106480302
Molecular FormulaC11H13BrF2N2OS
Molecular Weight339.21 g/mol
Exact Mass337.99
IUPAC Name5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESFC(F)COCCc1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C11H13BrF2N2OS/c12-9-10(6-1-2-6)15-8(16-11(9)18)3-4-17-5-7(13)14/h6-7H,1-5H2,(H,15,16,18)
InChIKeyJRSPCWSXXRYPNW-UHFFFAOYSA-N
XLogP3.60
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.60
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-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106480301

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106480302) is 5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione is FC(F)COCCc1nc(=S)c(Br)c(C2CC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is JRSPCWSXXRYPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2OS/c12-9-10(6-1-2-6)15-8(16-11(9)18)3-4-17-5-7(13)14/h6-7H,1-5H2,(H,15,16,18).
What are the key properties of 5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 339.21 g/mol, XLogP of 3.60, 6 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-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).