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

C14H15BrN2S — CID 114015543

IUPAC2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2ccc(C)cc2Br)nc1=S
InChIInChI=1S/C14H15BrN2S/c1-4-10-9(3)16-13(17-14(10)18)11-6-5-8(2)7-12(11)15/h5-7H,4H2,1-3H3,(H,16,17,18)
InChIKeyZRYLFPLPHBSUPF-UHFFFAOYSA-N
MW323.26 g/mol
LogP4.75
Rot. Bonds2

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

2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 114015543) has the molecular formula C14H15BrN2S and a molecular weight of 323.26 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID114015543
Molecular FormulaC14H15BrN2S
Molecular Weight323.26 g/mol
Exact Mass322.01
IUPAC Name2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2ccc(C)cc2Br)nc1=S
InChIInChI=1S/C14H15BrN2S/c1-4-10-9(3)16-13(17-14(10)18)11-6-5-8(2)7-12(11)15/h5-7H,4H2,1-3H3,(H,16,17,18)
InChIKeyZRYLFPLPHBSUPF-UHFFFAOYSA-N
XLogP4.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-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

5-ethyl-2-(2-methoxy-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
CID 106794207
2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476992
2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 107916141
2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione
CID 83240894
2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 107916177
5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione
CID 106476936
5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
CID 94076936
5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione
CID 107916164
5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione
CID 106476853
5-ethyl-2-(furan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106476851
5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476856
2-(4-ethyl-5-methyl-1H-imidazol-2-yl)-5-methylphenol
CID 155660193

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 114015543) is 2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(-c2ccc(C)cc2Br)nc1=S.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is ZRYLFPLPHBSUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2S/c1-4-10-9(3)16-13(17-14(10)18)11-6-5-8(2)7-12(11)15/h5-7H,4H2,1-3H3,(H,16,17,18).
What are the key properties of 2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 323.26 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 114015543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).