2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C14H14BrFN2S — CID 106478036

IUPAC2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2cc(F)cc(Br)c2)nc(=S)c1C(C)C
InChIInChI=1S/C14H14BrFN2S/c1-7(2)12-8(3)17-13(18-14(12)19)9-4-10(15)6-11(16)5-9/h4-7H,1-3H3,(H,17,18,19)
InChIKeyRJGFUYVETKVKOT-UHFFFAOYSA-N
MW341.25 g/mol
LogP5.14
Rot. Bonds2

About 2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106478036) has the molecular formula C14H14BrFN2S and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106478036
Molecular FormulaC14H14BrFN2S
Molecular Weight341.25 g/mol
Exact Mass340.00
IUPAC Name2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2cc(F)cc(Br)c2)nc(=S)c1C(C)C
InChIInChI=1S/C14H14BrFN2S/c1-7(2)12-8(3)17-13(18-14(12)19)9-4-10(15)6-11(16)5-9/h4-7H,1-3H3,(H,17,18,19)
InChIKeyRJGFUYVETKVKOT-UHFFFAOYSA-N
XLogP5.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.14
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-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479310
2-(3-bromo-5-fluorophenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 66424216
2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481282
5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479156
6-methyl-5-propan-2-yl-2-thiophen-2-yl-1H-pyrimidine-4-thione
CID 106477898
6-methyl-2-(3-methylimidazol-4-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477876
[2-(3-bromo-5-fluorophenyl)-1H-imidazol-5-yl]methanol
CID 66425690
5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
CID 94076936
2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476992
2-(3-bromo-5-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62068547
2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477890
2-(3-fluoro-5-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475058

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106478036) is 2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(-c2cc(F)cc(Br)c2)nc(=S)c1C(C)C.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is RJGFUYVETKVKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2S/c1-7(2)12-8(3)17-13(18-14(12)19)9-4-10(15)6-11(16)5-9/h4-7H,1-3H3,(H,17,18,19).
What are the key properties of 2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 341.25 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).