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

C12H18F2N2OS — CID 106475853

IUPAC6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CCOCC(F)F)[nH]1
InChIInChI=1S/C12H18F2N2OS/c1-12(2,3)8-6-11(18)16-10(15-8)4-5-17-7-9(13)14/h6,9H,4-5,7H2,1-3H3,(H,15,16,18)
InChIKeyOBNIDRRJRRBXQM-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.26
Rot. Bonds5

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

6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106475853) has the molecular formula C12H18F2N2OS and a molecular weight of 276.35 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106475853
Molecular FormulaC12H18F2N2OS
Molecular Weight276.35 g/mol
Exact Mass276.11
IUPAC Name6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CCOCC(F)F)[nH]1
InChIInChI=1S/C12H18F2N2OS/c1-12(2,3)8-6-11(18)16-10(15-8)4-5-17-7-9(13)14/h6,9H,4-5,7H2,1-3H3,(H,15,16,18)
InChIKeyOBNIDRRJRRBXQM-UHFFFAOYSA-N
XLogP3.26
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106475853) is 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(CCOCC(F)F)[nH]1.
What is the InChIKey of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is OBNIDRRJRRBXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2OS/c1-12(2,3)8-6-11(18)16-10(15-8)4-5-17-7-9(13)14/h6,9H,4-5,7H2,1-3H3,(H,15,16,18).
What are the key properties of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 276.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).