6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione

C11H14F2N2OS — CID 106478383

IUPAC6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESFC(F)COCCc1nc(=S)cc(C2CC2)[nH]1
InChIInChI=1S/C11H14F2N2OS/c12-9(13)6-16-4-3-10-14-8(7-1-2-7)5-11(17)15-10/h5,7,9H,1-4,6H2,(H,14,15,17)
InChIKeyJKNZUSNDTCLNLM-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.84
Rot. Bonds6

About 6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione

6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106478383) has the molecular formula C11H14F2N2OS and a molecular weight of 260.31 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106478383
Molecular FormulaC11H14F2N2OS
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESFC(F)COCCc1nc(=S)cc(C2CC2)[nH]1
InChIInChI=1S/C11H14F2N2OS/c12-9(13)6-16-4-3-10-14-8(7-1-2-7)5-11(17)15-10/h5,7,9H,1-4,6H2,(H,14,15,17)
InChIKeyJKNZUSNDTCLNLM-UHFFFAOYSA-N
XLogP2.84
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.84
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

2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475092
6-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475184
6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475346
6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475437
6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475852
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475853
6-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476107
2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476108
5-ethyl-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476868
6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478363
6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106478390
6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106478440

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106478383) is 6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione is FC(F)COCCc1nc(=S)cc(C2CC2)[nH]1.
What is the InChIKey of 6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is JKNZUSNDTCLNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2OS/c12-9(13)6-16-4-3-10-14-8(7-1-2-7)5-11(17)15-10/h5,7,9H,1-4,6H2,(H,14,15,17).
What are the key properties of 6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 260.31 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).