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

C13H17F3N2OS — CID 106478644

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFC(F)(F)COCCc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C13H17F3N2OS/c14-13(15,16)8-19-7-6-11-17-10-5-3-1-2-4-9(10)12(20)18-11/h1-8H2,(H,17,18,20)
InChIKeyDYUROPSLELGNDT-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.53
Rot. Bonds4

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

2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478644) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478644
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFC(F)(F)COCCc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C13H17F3N2OS/c14-13(15,16)8-19-7-6-11-17-10-5-3-1-2-4-9(10)12(20)18-11/h1-8H2,(H,17,18,20)
InChIKeyDYUROPSLELGNDT-UHFFFAOYSA-N
XLogP3.53
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476868
2-[2-(2,2-difluoroethoxy)ethyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476869
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477125
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
6-methyl-5-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106477880
2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477881
2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478130
2-(2,2,2-Trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478625
2-[2-(2,2-Difluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478645
2-(3,3,3-Trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478653

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478644) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is FC(F)(F)COCCc1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is DYUROPSLELGNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c14-13(15,16)8-19-7-6-11-17-10-5-3-1-2-4-9(10)12(20)18-11/h1-8H2,(H,17,18,20).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 306.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).