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

C15H17BrN2S — CID 106475468

IUPAC2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1cc(-c2nc(=S)cc(C(C)C)[nH]2)cc(C)c1Br
InChIInChI=1S/C15H17BrN2S/c1-8(2)12-7-13(19)18-15(17-12)11-5-9(3)14(16)10(4)6-11/h5-8H,1-4H3,(H,17,18,19)
InChIKeyLRULHNQZDRCFJW-UHFFFAOYSA-N
MW337.29 g/mol
LogP5.31
Rot. Bonds2

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

2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475468) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475468
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1cc(-c2nc(=S)cc(C(C)C)[nH]2)cc(C)c1Br
InChIInChI=1S/C15H17BrN2S/c1-8(2)12-7-13(19)18-15(17-12)11-5-9(3)14(16)10(4)6-11/h5-8H,1-4H3,(H,17,18,19)
InChIKeyLRULHNQZDRCFJW-UHFFFAOYSA-N
XLogP5.31
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 ≤ 55.31
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-cyclopropyl-1H-pyrimidine-4-thione
CID 106478506
2-naphthalen-2-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475412
2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475357
2-(4-bromo-3,5-dimethylphenyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476992
2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475305
4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione
CID 131067148
2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475464
2-(4-bromo-3,5-dimethylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one
CID 136986877
2-(4-bromo-3,5-dimethylphenyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
CID 136986915
2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475422
2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475500
2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481282

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475468) is 2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione is Cc1cc(-c2nc(=S)cc(C(C)C)[nH]2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is LRULHNQZDRCFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/c1-8(2)12-7-13(19)18-15(17-12)11-5-9(3)14(16)10(4)6-11/h5-8H,1-4H3,(H,17,18,19).
What are the key properties of 2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(4-bromo-3,5-dimethylphenyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 337.29 g/mol, XLogP of 5.31, 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-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).