5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

C8H8BrF3N2S — CID 106479035

IUPAC5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C8H8BrF3N2S/c1-4-6(9)7(15)14-5(13-4)2-3-8(10,11)12/h2-3H2,1H3,(H,13,14,15)
InChIKeyCRWCFAZTGRHVCF-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.71
Rot. Bonds2

About 5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (PubChem CID 106479035) has the molecular formula C8H8BrF3N2S and a molecular weight of 301.13 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
PubChem CID106479035
Molecular FormulaC8H8BrF3N2S
Molecular Weight301.13 g/mol
Exact Mass299.95
IUPAC Name5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C8H8BrF3N2S/c1-4-6(9)7(15)14-5(13-4)2-3-8(10,11)12/h2-3H2,1H3,(H,13,14,15)
InChIKeyCRWCFAZTGRHVCF-UHFFFAOYSA-N
XLogP3.71
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612
5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476606
5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476636
5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479005
5-bromo-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479029
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479030
5-bromo-6-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479259
5-bromo-6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479287
5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479530
5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479558
5-bromo-6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479763
5-bromo-6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479788

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (CID 106479035) is 5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CCC(F)(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The InChIKey is CRWCFAZTGRHVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2S/c1-4-6(9)7(15)14-5(13-4)2-3-8(10,11)12/h2-3H2,1H3,(H,13,14,15).
What are the key properties of 5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione has a molecular weight of 301.13 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).