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

C9H11F3N2OS — CID 106476716

IUPAC5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(COCC(F)(F)F)nc(=S)c1C
InChIInChI=1S/C9H11F3N2OS/c1-5-6(2)13-7(14-8(5)16)3-15-4-9(10,11)12/h3-4H2,1-2H3,(H,13,14,16)
InChIKeyUFDBPEZDDCPCCP-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.83
Rot. Bonds3

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

5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106476716) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106476716
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(COCC(F)(F)F)nc(=S)c1C
InChIInChI=1S/C9H11F3N2OS/c1-5-6(2)13-7(14-8(5)16)3-15-4-9(10,11)12/h3-4H2,1-2H3,(H,13,14,16)
InChIKeyUFDBPEZDDCPCCP-UHFFFAOYSA-N
XLogP2.83
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475944
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-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106476682
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-(2,2,2-trifluoroethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481678

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (CID 106476716) is 5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(COCC(F)(F)F)nc(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is UFDBPEZDDCPCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-5-6(2)13-7(14-8(5)16)3-15-4-9(10,11)12/h3-4H2,1-2H3,(H,13,14,16).
What are the key properties of 5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 252.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).