5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione

C10H12F4N2OS — CID 106476682

IUPAC5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(COCC(F)(F)C(F)F)nc(=S)c1C
InChIInChI=1S/C10H12F4N2OS/c1-5-6(2)15-7(16-8(5)18)3-17-4-10(13,14)9(11)12/h9H,3-4H2,1-2H3,(H,15,16,18)
InChIKeyCAESLRFEXYOHBI-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.17
Rot. Bonds5

About 5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione

5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106476682) has the molecular formula C10H12F4N2OS and a molecular weight of 284.28 g/mol. Its IUPAC name is 5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106476682
Molecular FormulaC10H12F4N2OS
Molecular Weight284.28 g/mol
Exact Mass284.06
IUPAC Name5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(COCC(F)(F)C(F)F)nc(=S)c1C
InChIInChI=1S/C10H12F4N2OS/c1-5-6(2)15-7(16-8(5)18)3-17-4-10(13,14)9(11)12/h9H,3-4H2,1-2H3,(H,15,16,18)
InChIKeyCAESLRFEXYOHBI-UHFFFAOYSA-N
XLogP3.17
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475693
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
5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476716
5-ethyl-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106476929
5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476964
6-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106477932
6-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106478186
5-bromo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479082
5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479121
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481638
6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 113838976

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (CID 106476682) is 5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(COCC(F)(F)C(F)F)nc(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is CAESLRFEXYOHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N2OS/c1-5-6(2)15-7(16-8(5)18)3-17-4-10(13,14)9(11)12/h9H,3-4H2,1-2H3,(H,15,16,18).
What are the key properties of 5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 284.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).