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

C14H14N2O2S — CID 106515251

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2ccc3c(c2)OCCO3)[nH]1
InChIInChI=1S/C14H14N2O2S/c1-2-13-15-10(8-14(19)16-13)9-3-4-11-12(7-9)18-6-5-17-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,19)
InChIKeyVWQWKEGBQKVCBK-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.14
Rot. Bonds2

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

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione (PubChem CID 106515251) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione
PubChem CID106515251
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2ccc3c(c2)OCCO3)[nH]1
InChIInChI=1S/C14H14N2O2S/c1-2-13-15-10(8-14(19)16-13)9-3-4-11-12(7-9)18-6-5-17-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,19)
InChIKeyVWQWKEGBQKVCBK-UHFFFAOYSA-N
XLogP3.14
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
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

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106515269
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-N-methylmethanamine
CID 43651418
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione
CID 106515242
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrimidine
CID 43557902
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylaminomethyl)-1H-pyridin-2-one
CID 82517574
[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]methanol
CID 50965548
6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 801338
N-[[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl]butan-2-amine
CID 60854851
3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile
CID 116880138
2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione
CID 106521830
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-pyrrole-3-carboxamide
CID 116828367
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole
CID 67816809

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione (CID 106515251) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione is CCc1nc(=S)cc(-c2ccc3c(c2)OCCO3)[nH]1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione?
The InChIKey is VWQWKEGBQKVCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-2-13-15-10(8-14(19)16-13)9-3-4-11-12(7-9)18-6-5-17-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,19).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione has a molecular weight of 274.35 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).