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

C15H16N2O2S — CID 106475236

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2COc3ccccc3O2)[nH]1
InChIInChI=1S/C15H16N2O2S/c1-2-5-10-8-14(20)17-15(16-10)13-9-18-11-6-3-4-7-12(11)19-13/h3-4,6-8,13H,2,5,9H2,1H3,(H,16,17,20)
InChIKeyKMNKLPSVBMNSMI-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.60
Rot. Bonds3

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

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475236) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475236
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2COc3ccccc3O2)[nH]1
InChIInChI=1S/C15H16N2O2S/c1-2-5-10-8-14(20)17-15(16-10)13-9-18-11-6-3-4-7-12(11)19-13/h3-4,6-8,13H,2,5,9H2,1H3,(H,16,17,20)
InChIKeyKMNKLPSVBMNSMI-UHFFFAOYSA-N
XLogP3.60
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.60
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

6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione
CID 106475996
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479431
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-imidazol-5-yl]methanol
CID 65351596
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477522
2-(2,3-dihydro-1H-inden-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475280
[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
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole
CID 61277728
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-benzimidazole
CID 60978794
8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine
CID 114402597
6-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-1H-benzimidazole
CID 58164285
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-propyl-1,4-dihydroimidazol-5-one
CID 106952979

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106475236) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C2COc3ccccc3O2)[nH]1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is KMNKLPSVBMNSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-5-10-8-14(20)17-15(16-10)13-9-18-11-6-3-4-7-12(11)19-13/h3-4,6-8,13H,2,5,9H2,1H3,(H,16,17,20).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 288.37 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).