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

C11H14BrF3N2OS — CID 106481167

IUPAC5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(COCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C11H14BrF3N2OS/c1-6(2)3-7-9(12)10(19)17-8(16-7)4-18-5-11(13,14)15/h6H,3-5H2,1-2H3,(H,16,17,19)
InChIKeyURJCGKRXBMPYTJ-UHFFFAOYSA-N
MW359.21 g/mol
LogP4.18
Rot. Bonds5

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

5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106481167) has the molecular formula C11H14BrF3N2OS and a molecular weight of 359.21 g/mol. Its IUPAC name is 5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106481167
Molecular FormulaC11H14BrF3N2OS
Molecular Weight359.21 g/mol
Exact Mass358.00
IUPAC Name5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(COCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C11H14BrF3N2OS/c1-6(2)3-7-9(12)10(19)17-8(16-7)4-18-5-11(13,14)15/h6H,3-5H2,1-2H3,(H,16,17,19)
InChIKeyURJCGKRXBMPYTJ-UHFFFAOYSA-N
XLogP4.18
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475184
6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475437
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-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479121
5-bromo-6-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479279
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479280
5-bromo-6-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479337
5-bromo-6-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479375
5-bromo-6-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479595

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (CID 106481167) is 5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(COCC(F)(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is URJCGKRXBMPYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2OS/c1-6(2)3-7-9(12)10(19)17-8(16-7)4-18-5-11(13,14)15/h6H,3-5H2,1-2H3,(H,16,17,19).
What are the key properties of 5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 359.21 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).