3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea

C11H14N2O2S — CID 2731591

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H14N2O2S/c1-13(2)11(16)12-8-3-4-9-10(7-8)15-6-5-14-9/h3-4,7H,5-6H2,1-2H3,(H,12,16)
InChIKeyCRWAURQDMQWZKG-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.72
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea (PubChem CID 2731591) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea
PubChem CID2731591
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H14N2O2S/c1-13(2)11(16)12-8-3-4-9-10(7-8)15-6-5-14-9/h3-4,7H,5-6H2,1-2H3,(H,12,16)
InChIKeyCRWAURQDMQWZKG-UHFFFAOYSA-N
XLogP1.72
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea (CID 2731591) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea is CN(C)C(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea?
The InChIKey is CRWAURQDMQWZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-13(2)11(16)12-8-3-4-9-10(7-8)15-6-5-14-9/h3-4,7H,5-6H2,1-2H3,(H,12,16).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea has a molecular weight of 238.31 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-dimethylthiourea is sourced from PubChem (CID 2731591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).