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

C11H11BrF4N2OS — CID 106480357

IUPAC5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESFC(F)C(F)(F)COCc1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C11H11BrF4N2OS/c12-7-8(5-1-2-5)17-6(18-9(7)20)3-19-4-11(15,16)10(13)14/h5,10H,1-4H2,(H,17,18,20)
InChIKeyBSRAYMAEMWBOED-UHFFFAOYSA-N
MW375.19 g/mol
LogP4.20
Rot. Bonds6

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

5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480357) has the molecular formula C11H11BrF4N2OS and a molecular weight of 375.19 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480357
Molecular FormulaC11H11BrF4N2OS
Molecular Weight375.19 g/mol
Exact Mass373.97
IUPAC Name5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESFC(F)C(F)(F)COCc1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C11H11BrF4N2OS/c12-7-8(5-1-2-5)17-6(18-9(7)20)3-19-4-11(15,16)10(13)14/h5,10H,1-4H2,(H,17,18,20)
InChIKeyBSRAYMAEMWBOED-UHFFFAOYSA-N
XLogP4.20
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 54.20
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

5-ethyl-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106476929
6-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106478186
6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106478440
6-cyclopropyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106478478
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
5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479634
5-bromo-6-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479839
5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479880
5-bromo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106480098
5-bromo-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106480137

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (CID 106480357) is 5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is FC(F)C(F)(F)COCc1nc(=S)c(Br)c(C2CC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is BSRAYMAEMWBOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF4N2OS/c12-7-8(5-1-2-5)17-6(18-9(7)20)3-19-4-11(15,16)10(13)14/h5,10H,1-4H2,(H,17,18,20).
What are the key properties of 5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 375.19 g/mol, XLogP of 4.20, 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-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).