2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C10H11F3N2OS2 — CID 106481580

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFC(F)(F)COCCc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C10H11F3N2OS2/c11-10(12,13)5-16-2-1-8-14-7-4-18-3-6(7)9(17)15-8/h1-5H2,(H,14,15,17)
InChIKeyQSBRSXSHYVDBLA-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.01
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481580) has the molecular formula C10H11F3N2OS2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481580
Molecular FormulaC10H11F3N2OS2
Molecular Weight296.34 g/mol
Exact Mass296.03
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFC(F)(F)COCCc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C10H11F3N2OS2/c11-10(12,13)5-16-2-1-8-14-7-4-18-3-6(7)9(17)15-8/h1-5H2,(H,14,15,17)
InChIKeyQSBRSXSHYVDBLA-UHFFFAOYSA-N
XLogP3.01
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476630
2-[2-(2,2-difluoroethoxy)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476631
2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481561
2-[2-(2,2-difluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481581
2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481587
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481638
2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481678
2-(3-methoxypropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481566
2-(2-methoxypropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481673
2-(2-methoxyethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481738
2-(2-ethoxyethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106815966
2-[2-(2-methoxyethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 113839825

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481580) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is FC(F)(F)COCCc1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is QSBRSXSHYVDBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS2/c11-10(12,13)5-16-2-1-8-14-7-4-18-3-6(7)9(17)15-8/h1-5H2,(H,14,15,17).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 296.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).