5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione

C15H15BrN2O2S — CID 106479431

IUPAC5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2COc3ccccc3O2)nc(=S)c1Br
InChIInChI=1S/C15H15BrN2O2S/c1-2-5-9-13(16)15(21)18-14(17-9)12-8-19-10-6-3-4-7-11(10)20-12/h3-4,6-7,12H,2,5,8H2,1H3,(H,17,18,21)
InChIKeyHZXSDSIMMJUZES-UHFFFAOYSA-N
MW367.27 g/mol
LogP4.37
Rot. Bonds3

About 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479431) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479431
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2COc3ccccc3O2)nc(=S)c1Br
InChIInChI=1S/C15H15BrN2O2S/c1-2-5-9-13(16)15(21)18-14(17-9)12-8-19-10-6-3-4-7-11(10)20-12/h3-4,6-7,12H,2,5,8H2,1H3,(H,17,18,21)
InChIKeyHZXSDSIMMJUZES-UHFFFAOYSA-N
XLogP4.37
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475236
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477522
6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione
CID 106475996
5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480601
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-imidazol-5-yl]methanol
CID 65351596
6-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-1H-benzimidazole
CID 58164285
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole
CID 61277728
8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine
CID 114402597
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-benzimidazole
CID 60978794
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethylpyrimidin-4-amine
CID 66303278
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]methanamine
CID 79004144
6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-benzimidazole
CID 20561733

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106479431) is 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(C2COc3ccccc3O2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is HZXSDSIMMJUZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c1-2-5-9-13(16)15(21)18-14(17-9)12-8-19-10-6-3-4-7-11(10)20-12/h3-4,6-7,12H,2,5,8H2,1H3,(H,17,18,21).
What are the key properties of 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 367.27 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).