3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione

C16H20N2O2S — CID 64863354

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20N2O2S/c1-11(2)13-10-17-16(21)18(13)6-5-12-3-4-14-15(9-12)20-8-7-19-14/h3-4,9-11H,5-8H2,1-2H3,(H,17,21)
InChIKeyRVJOALFKQRUSOE-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.68
Rot. Bonds4

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863354) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863354
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20N2O2S/c1-11(2)13-10-17-16(21)18(13)6-5-12-3-4-14-15(9-12)20-8-7-19-14/h3-4,9-11H,5-8H2,1-2H3,(H,17,21)
InChIKeyRVJOALFKQRUSOE-UHFFFAOYSA-N
XLogP3.68
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 64863354) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is RVJOALFKQRUSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11(2)13-10-17-16(21)18(13)6-5-12-3-4-14-15(9-12)20-8-7-19-14/h3-4,9-11H,5-8H2,1-2H3,(H,17,21).
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 304.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).