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

C8H7F3N2S2 — CID 106481561

IUPAC2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFC(F)(F)Cc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C8H7F3N2S2/c9-8(10,11)1-6-12-5-3-15-2-4(5)7(14)13-6/h1-3H2,(H,12,13,14)
InChIKeyNDIDSCGGYHWXLL-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.99
Rot. Bonds1

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

2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481561) has the molecular formula C8H7F3N2S2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481561
Molecular FormulaC8H7F3N2S2
Molecular Weight252.29 g/mol
Exact Mass252.00
IUPAC Name2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFC(F)(F)Cc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C8H7F3N2S2/c9-8(10,11)1-6-12-5-3-15-2-4(5)7(14)13-6/h1-3H2,(H,12,13,14)
InChIKeyNDIDSCGGYHWXLL-UHFFFAOYSA-N
XLogP2.99
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.99
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

2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478625
2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481697
2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481614
2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481653
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481707
2-pyrrolidin-1-yl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481534
2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478729
2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481784
2-thiophen-3-yl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481644
2-(2,2-dimethylpropyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482574
2-quinoxalin-6-yl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481777

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481561) is 2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is FC(F)(F)Cc1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is NDIDSCGGYHWXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2S2/c9-8(10,11)1-6-12-5-3-15-2-4(5)7(14)13-6/h1-3H2,(H,12,13,14).
What are the key properties of 2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 252.29 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).