6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

C14H14N4O2S — CID 79273431

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14N4O2S/c1-8-12-13(17(2)16-8)18(14(21)15-12)9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7H,5-6H2,1-2H3,(H,15,21)
InChIKeyRUUAFYCMTXMVHL-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.50
Rot. Bonds1

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79273431) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79273431
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14N4O2S/c1-8-12-13(17(2)16-8)18(14(21)15-12)9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7H,5-6H2,1-2H3,(H,15,21)
InChIKeyRUUAFYCMTXMVHL-UHFFFAOYSA-N
XLogP2.50
TPSA57.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79273431) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2-c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is RUUAFYCMTXMVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-8-12-13(17(2)16-8)18(14(21)15-12)9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7H,5-6H2,1-2H3,(H,15,21).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 302.36 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79273431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).