2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C11H12F4N2OS — CID 106477432

IUPAC2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESFC(F)C(F)(F)COCc1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C11H12F4N2OS/c12-10(13)11(14,15)5-18-4-8-16-7-3-1-2-6(7)9(19)17-8/h10H,1-5H2,(H,16,17,19)
InChIKeyCMVWACQBZJUTJR-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.04
Rot. Bonds5

About 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477432) has the molecular formula C11H12F4N2OS and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477432
Molecular FormulaC11H12F4N2OS
Molecular Weight296.29 g/mol
Exact Mass296.06
IUPAC Name2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESFC(F)C(F)(F)COCc1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C11H12F4N2OS/c12-10(13)11(14,15)5-18-4-8-16-7-3-1-2-6(7)9(19)17-8/h10H,1-5H2,(H,16,17,19)
InChIKeyCMVWACQBZJUTJR-UHFFFAOYSA-N
XLogP3.04
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.04
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
5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476964
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477179
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477214
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477373
2-[2-(2,2-Difluoroethoxy)ethyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477374
2-(2,2,2-Trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477469
6-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106477932
6-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106478186
2-(2,2,3,3-Tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478693
2-(2,2,2-Trifluoroethoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478729
6-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106481898

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477432) is 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is FC(F)C(F)(F)COCc1nc(=S)c2c([nH]1)CCC2.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is CMVWACQBZJUTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2OS/c12-10(13)11(14,15)5-18-4-8-16-7-3-1-2-6(7)9(19)17-8/h10H,1-5H2,(H,16,17,19).
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 296.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).