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

C12H10BrClN2S — CID 106479966

IUPAC5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2ccccc2Cl)nc(=S)c1Br
InChIInChI=1S/C12H10BrClN2S/c1-2-9-10(13)12(17)16-11(15-9)7-5-3-4-6-8(7)14/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyFEDIQOCBIWFXPU-UHFFFAOYSA-N
MW329.65 g/mol
LogP4.78
Rot. Bonds2

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

5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106479966) has the molecular formula C12H10BrClN2S and a molecular weight of 329.65 g/mol. Its IUPAC name is 5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106479966
Molecular FormulaC12H10BrClN2S
Molecular Weight329.65 g/mol
Exact Mass327.94
IUPAC Name5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2ccccc2Cl)nc(=S)c1Br
InChIInChI=1S/C12H10BrClN2S/c1-2-9-10(13)12(17)16-11(15-9)7-5-3-4-6-8(7)14/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyFEDIQOCBIWFXPU-UHFFFAOYSA-N
XLogP4.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.65
LogP ≤ 54.78
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

5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106479842
methyl 2-(2-chlorophenyl)-5-ethyl-1H-imidazole-4-carboxylate
CID 43445072
5-bromo-2-(2-bromophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481240
5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106479732
5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479466
5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
CID 136700022
5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106479882
5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione
CID 106479985
5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione
CID 106479987
5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one
CID 136987476
[4-(2-chlorophenyl)-5-ethyl-1H-imidazol-2-yl]methanol
CID 105498426
[2-(2-chlorophenyl)-4-propan-2-yl-1H-imidazol-5-yl]methanamine
CID 82373846

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione (CID 106479966) is 5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione is CCc1[nH]c(-c2ccccc2Cl)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is FEDIQOCBIWFXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2S/c1-2-9-10(13)12(17)16-11(15-9)7-5-3-4-6-8(7)14/h3-6H,2H2,1H3,(H,15,16,17).
What are the key properties of 5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione?
5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 329.65 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).