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

C11H12F4N2OS — CID 106478440

IUPAC6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESFC(F)C(F)(F)COCc1nc(=S)cc(C2CC2)[nH]1
InChIInChI=1S/C11H12F4N2OS/c12-10(13)11(14,15)5-18-4-8-16-7(6-1-2-6)3-9(19)17-8/h3,6,10H,1-2,4-5H2,(H,16,17,19)
InChIKeyJLZSZCZZWPUFLO-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.43
Rot. Bonds6

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

6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106478440) has the molecular formula C11H12F4N2OS and a molecular weight of 296.29 g/mol. Its IUPAC name is 6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106478440
Molecular FormulaC11H12F4N2OS
Molecular Weight296.29 g/mol
Exact Mass296.06
IUPAC Name6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESFC(F)C(F)(F)COCc1nc(=S)cc(C2CC2)[nH]1
InChIInChI=1S/C11H12F4N2OS/c12-10(13)11(14,15)5-18-4-8-16-7(6-1-2-6)3-9(19)17-8/h3,6,10H,1-2,4-5H2,(H,16,17,19)
InChIKeyJLZSZCZZWPUFLO-UHFFFAOYSA-N
XLogP3.43
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.43
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

6-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475146
6-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475184
6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475404
6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475437
6-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475904
6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475944
6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476193
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-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106478383
6-cyclopropyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106478478
5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106480357

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (CID 106478440) is 6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is FC(F)C(F)(F)COCc1nc(=S)cc(C2CC2)[nH]1.
What is the InChIKey of 6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is JLZSZCZZWPUFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2OS/c12-10(13)11(14,15)5-18-4-8-16-7(6-1-2-6)3-9(19)17-8/h3,6,10H,1-2,4-5H2,(H,16,17,19).
What are the key properties of 6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 296.29 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).