5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione

C7H6BrCl3N2S — CID 165467160

IUPAC5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C(Cl)(Cl)Cl)nc(=S)c1Br
InChIInChI=1S/C7H6BrCl3N2S/c1-2-3-4(8)5(14)13-6(12-3)7(9,10)11/h2H2,1H3,(H,12,13,14)
InChIKeyDJHJZNCYNOIPFF-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.29
Rot. Bonds1

About 5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione

5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione (PubChem CID 165467160) has the molecular formula C7H6BrCl3N2S and a molecular weight of 336.47 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
PubChem CID165467160
Molecular FormulaC7H6BrCl3N2S
Molecular Weight336.47 g/mol
Exact Mass333.85
IUPAC Name5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C(Cl)(Cl)Cl)nc(=S)c1Br
InChIInChI=1S/C7H6BrCl3N2S/c1-2-3-4(8)5(14)13-6(12-3)7(9,10)11/h2H2,1H3,(H,12,13,14)
InChIKeyDJHJZNCYNOIPFF-UHFFFAOYSA-N
XLogP4.29
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(chloromethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479269
5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione
CID 106479539
5-bromo-2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479829
5-bromo-2-(chloromethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480037
5-bromo-6-ethyl-2-methyl-1H-pyrimidine-4-thione
CID 121602264
5-bromo-2-(chloromethyl)-6-ethyl-1H-pyrimidine-4-thione
CID 121602265
6-Ethyl-5-methyl-2-(trichloromethyl)-3,4-dihydropyrimidine-4-thione
CID 165462511
6-Ethyl-2-(trichloromethyl)-3,4-dihydropyrimidine-4-thione
CID 165467155
5-Bromo-6-methyl-2-(trichloromethyl)-3,4-dihydropyrimidine-4-thione
CID 165467156

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione (CID 165467160) is 5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione is CCc1[nH]c(C(Cl)(Cl)Cl)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The InChIKey is DJHJZNCYNOIPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrCl3N2S/c1-2-3-4(8)5(14)13-6(12-3)7(9,10)11/h2H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione has a molecular weight of 336.47 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-(trichloromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 165467160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).