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

C9H12F2N2OS — CID 106475606

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CCOCC(F)F)[nH]1
InChIInChI=1S/C9H12F2N2OS/c1-6-4-9(15)13-8(12-6)2-3-14-5-7(10)11/h4,7H,2-3,5H2,1H3,(H,12,13,15)
InChIKeyKQZAYPLEVCYKLB-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.27
Rot. Bonds5

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

2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475606) has the molecular formula C9H12F2N2OS and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475606
Molecular FormulaC9H12F2N2OS
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CCOCC(F)F)[nH]1
InChIInChI=1S/C9H12F2N2OS/c1-6-4-9(15)13-8(12-6)2-3-14-5-7(10)11/h4,7H,2-3,5H2,1H3,(H,12,13,15)
InChIKeyKQZAYPLEVCYKLB-UHFFFAOYSA-N
XLogP2.27
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.27
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-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
6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612
6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475693
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-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476193
5,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476630
2-[2-(2,2-difluoroethoxy)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476631

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione (CID 106475606) is 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(CCOCC(F)F)[nH]1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is KQZAYPLEVCYKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2OS/c1-6-4-9(15)13-8(12-6)2-3-14-5-7(10)11/h4,7H,2-3,5H2,1H3,(H,12,13,15).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione?
2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 234.27 g/mol, XLogP of 2.27, 5 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-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).