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

C11H16F2N2OS — CID 106475092

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CCOCC(F)F)[nH]1
InChIInChI=1S/C11H16F2N2OS/c1-2-3-8-6-11(17)15-10(14-8)4-5-16-7-9(12)13/h6,9H,2-5,7H2,1H3,(H,14,15,17)
InChIKeyMRFYHJUXFZZRPM-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.92
Rot. Bonds7

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

2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475092) has the molecular formula C11H16F2N2OS and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475092
Molecular FormulaC11H16F2N2OS
Molecular Weight262.32 g/mol
Exact Mass262.10
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CCOCC(F)F)[nH]1
InChIInChI=1S/C11H16F2N2OS/c1-2-3-8-6-11(17)15-10(14-8)4-5-16-7-9(12)13/h6,9H,2-5,7H2,1H3,(H,14,15,17)
InChIKeyMRFYHJUXFZZRPM-UHFFFAOYSA-N
XLogP2.92
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.92
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

6-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475072
6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475097
6-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475146
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-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475605
2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475606
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
6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476114

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione (CID 106475092) is 2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(CCOCC(F)F)[nH]1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is MRFYHJUXFZZRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2OS/c1-2-3-8-6-11(17)15-10(14-8)4-5-16-7-9(12)13/h6,9H,2-5,7H2,1H3,(H,14,15,17).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione?
2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 262.32 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).