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

C15H15BrN2S — CID 106478506

IUPAC2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESCc1cc(-c2nc(=S)cc(C3CC3)[nH]2)cc(C)c1Br
InChIInChI=1S/C15H15BrN2S/c1-8-5-11(6-9(2)14(8)16)15-17-12(10-3-4-10)7-13(19)18-15/h5-7,10H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyISERVKNYPQEZCI-UHFFFAOYSA-N
MW335.27 g/mol
LogP5.06
Rot. Bonds2

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

2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106478506) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106478506
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESCc1cc(-c2nc(=S)cc(C3CC3)[nH]2)cc(C)c1Br
InChIInChI=1S/C15H15BrN2S/c1-8-5-11(6-9(2)14(8)16)15-17-12(10-3-4-10)7-13(19)18-15/h5-7,10H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyISERVKNYPQEZCI-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 ≤ 500335.27
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

2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475468
2-(4-bromo-3,5-dimethylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one
CID 136986877
2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106481904
6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 106478359
6-cyclopropyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
CID 136696572
2-(5-bromo-2-pyridinyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478379
6-cyclopentyl-2-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106481823
6-cyclopentyl-2-(3,5-dimethyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106481815
6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione
CID 106478535
6-cyclopropyl-2-pyrimidin-4-yl-1H-pyrimidine-4-thione
CID 106478421
2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476992
6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106478585

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione (CID 106478506) is 2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione is Cc1cc(-c2nc(=S)cc(C3CC3)[nH]2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is ISERVKNYPQEZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-8-5-11(6-9(2)14(8)16)15-17-12(10-3-4-10)7-13(19)18-15/h5-7,10H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 335.27 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)-6-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).