2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C11H13F3N2S — CID 106478625

IUPAC2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFC(F)(F)Cc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C11H13F3N2S/c12-11(13,14)6-9-15-8-5-3-1-2-4-7(8)10(17)16-9/h1-6H2,(H,15,16,17)
InChIKeyAQQVSOQOLUVFGY-UHFFFAOYSA-N
MW262.30 g/mol
LogP3.51
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478625) has the molecular formula C11H13F3N2S and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478625
Molecular FormulaC11H13F3N2S
Molecular Weight262.30 g/mol
Exact Mass262.08
IUPAC Name2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFC(F)(F)Cc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C11H13F3N2S/c12-11(13,14)6-9-15-8-5-3-1-2-4-7(8)10(17)16-9/h1-6H2,(H,15,16,17)
InChIKeyAQQVSOQOLUVFGY-UHFFFAOYSA-N
XLogP3.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione with MolForge

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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-trifluoroethoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478729
2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481561
2-[(3,5-dimethylphenyl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478675
2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477279
2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478749
2-(2-methoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477528
2-[(4-chlorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478713
2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477157
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477261
2-(oxan-2-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477343
2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477330

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478625) is 2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is FC(F)(F)Cc1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is AQQVSOQOLUVFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2S/c12-11(13,14)6-9-15-8-5-3-1-2-4-7(8)10(17)16-9/h1-6H2,(H,15,16,17).
What are the key properties of 2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 262.30 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).