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

C15H17BrN2S — CID 106476992

IUPAC2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2cc(C)c(Br)c(C)c2)nc1=S
InChIInChI=1S/C15H17BrN2S/c1-5-12-10(4)17-14(18-15(12)19)11-6-8(2)13(16)9(3)7-11/h6-7H,5H2,1-4H3,(H,17,18,19)
InChIKeyJDEYNTJTZLXMEY-UHFFFAOYSA-N
MW337.29 g/mol
LogP5.06
Rot. Bonds2

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

2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476992) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476992
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2cc(C)c(Br)c(C)c2)nc1=S
InChIInChI=1S/C15H17BrN2S/c1-5-12-10(4)17-14(18-15(12)19)11-6-8(2)13(16)9(3)7-11/h6-7H,5H2,1-4H3,(H,17,18,19)
InChIKeyJDEYNTJTZLXMEY-UHFFFAOYSA-N
XLogP5.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.29
LogP ≤ 55.06
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-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione
CID 106476936
2-(2-bromo-4-methylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 114015543
5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
CID 94076936
5-ethyl-2-(furan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106476851
5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione
CID 106476853
5-ethyl-2-(2-methoxy-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
CID 106794207
2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475468
5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476856
2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478506
5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479156
5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
CID 106479091
5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106476906

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106476992) is 2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(-c2cc(C)c(Br)c(C)c2)nc1=S.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is JDEYNTJTZLXMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/c1-5-12-10(4)17-14(18-15(12)19)11-6-8(2)13(16)9(3)7-11/h6-7H,5H2,1-4H3,(H,17,18,19).
What are the key properties of 2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 337.29 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).