2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C12H15F3N2S — CID 106478653

IUPAC2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFC(F)(F)CCc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)7-6-10-16-9-5-3-1-2-4-8(9)11(18)17-10/h1-7H2,(H,16,17,18)
InChIKeySYFXCJIOUJKJLQ-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.90
Rot. Bonds2

About 2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478653) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478653
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFC(F)(F)CCc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)7-6-10-16-9-5-3-1-2-4-8(9)11(18)17-10/h1-7H2,(H,16,17,18)
InChIKeySYFXCJIOUJKJLQ-UHFFFAOYSA-N
XLogP3.90
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476847
5-ethyl-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476876
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477133
2-(2,2,2-Trifluoroethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477354
2-(3,3,3-Trifluoropropyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477381
6-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478111
6-ethyl-5-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106478136
2-(2,2,2-Trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478625
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478644
2-[2-(2,2-Difluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478645
2-ethyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477221

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478653) is 2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is FC(F)(F)CCc1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is SYFXCJIOUJKJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c13-12(14,15)7-6-10-16-9-5-3-1-2-4-8(9)11(18)17-10/h1-7H2,(H,16,17,18).
What are the key properties of 2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 276.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).