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

C10H11F3N2OS — CID 106477469

IUPAC2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESFC(F)(F)COCc1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)5-16-4-8-14-7-3-1-2-6(7)9(17)15-8/h1-5H2,(H,14,15,17)
InChIKeyPTVSSHGDQRRWMY-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.71
Rot. Bonds3

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

2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477469) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477469
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESFC(F)(F)COCc1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)5-16-4-8-14-7-3-1-2-6(7)9(17)15-8/h1-5H2,(H,14,15,17)
InChIKeyPTVSSHGDQRRWMY-UHFFFAOYSA-N
XLogP2.71
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477125
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-(2,2,3,3-Tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477432
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-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106481936

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477469) is 2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is FC(F)(F)COCc1nc(=S)c2c([nH]1)CCC2.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is PTVSSHGDQRRWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c11-10(12,13)5-16-4-8-14-7-3-1-2-6(7)9(17)15-8/h1-5H2,(H,14,15,17).
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 264.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).