2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C15H14N2O2S — CID 106477522

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2COc3ccccc3O2)[nH]c2c1CCC2
InChIInChI=1S/C15H14N2O2S/c20-15-9-4-3-5-10(9)16-14(17-15)13-8-18-11-6-1-2-7-12(11)19-13/h1-2,6-7,13H,3-5,8H2,(H,16,17,20)
InChIKeyRNXDXLCGEFEOBS-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.14
Rot. Bonds1

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477522) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477522
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2COc3ccccc3O2)[nH]c2c1CCC2
InChIInChI=1S/C15H14N2O2S/c20-15-9-4-3-5-10(9)16-14(17-15)13-8-18-11-6-1-2-7-12(11)19-13/h1-2,6-7,13H,3-5,8H2,(H,16,17,20)
InChIKeyRNXDXLCGEFEOBS-UHFFFAOYSA-N
XLogP3.14
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.14
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-(oxolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477562
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479431
6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione
CID 106475996
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475236
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-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-benzimidazole
CID 20561733
[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)-3H-benzimidazol-5-yl]methanamine
CID 79004144
6-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-1H-benzimidazole
CID 58164285
2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478648
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole
CID 58164303

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477522) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is S=c1nc(C2COc3ccccc3O2)[nH]c2c1CCC2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is RNXDXLCGEFEOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c20-15-9-4-3-5-10(9)16-14(17-15)13-8-18-11-6-1-2-7-12(11)19-13/h1-2,6-7,13H,3-5,8H2,(H,16,17,20).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 286.36 g/mol, XLogP of 3.14, 1 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)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).