5-bromo-6-propyl-1H-pyrimidine-4-thione

C7H9BrN2S — CID 106479345

IUPAC5-bromo-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]cnc(=S)c1Br
InChIInChI=1S/C7H9BrN2S/c1-2-3-5-6(8)7(11)10-4-9-5/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyRGNUMOMXFBPYLF-UHFFFAOYSA-N
MW233.13 g/mol
LogP2.85
Rot. Bonds2

About 5-bromo-6-propyl-1H-pyrimidine-4-thione

5-bromo-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479345) has the molecular formula C7H9BrN2S and a molecular weight of 233.13 g/mol. Its IUPAC name is 5-bromo-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479345
Molecular FormulaC7H9BrN2S
Molecular Weight233.13 g/mol
Exact Mass231.97
IUPAC Name5-bromo-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]cnc(=S)c1Br
InChIInChI=1S/C7H9BrN2S/c1-2-3-5-6(8)7(11)10-4-9-5/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyRGNUMOMXFBPYLF-UHFFFAOYSA-N
XLogP2.85
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 52.85
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-Fluoro-6-propyl-3,4-dihydropyrimidine-4-thione
CID 168016916
6-Propylpyrimidine-4-thiol
CID 52004866
5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 94076921
6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 94076922
5-bromo-2-(dimethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106479258
5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
CID 106479604
5-bromo-6-ethyl-1H-pyrimidine-4-thione
CID 106479847
5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480106
5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480364
5-bromo-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481138

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-propyl-1H-pyrimidine-4-thione (CID 106479345) is 5-bromo-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]cnc(=S)c1Br.
What is the InChIKey of 5-bromo-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is RGNUMOMXFBPYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2S/c1-2-3-5-6(8)7(11)10-4-9-5/h4H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 5-bromo-6-propyl-1H-pyrimidine-4-thione?
5-bromo-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 233.13 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).