2,3-dihydro-1,4-benzodioxin-6-ylthiourea

C9H10N2O2S — CID 2765756

IUPAC2,3-dihydro-1,4-benzodioxin-6-ylthiourea
SMILESNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C9H10N2O2S/c10-9(14)11-6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H3,10,11,14)
InChIKeyZLHUIODCBXKMHO-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.11
Rot. Bonds1

About 2,3-dihydro-1,4-benzodioxin-6-ylthiourea

2,3-dihydro-1,4-benzodioxin-6-ylthiourea (PubChem CID 2765756) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-ylthiourea.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-ylthiourea
PubChem CID2765756
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-ylthiourea
SMILESNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C9H10N2O2S/c10-9(14)11-6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H3,10,11,14)
InChIKeyZLHUIODCBXKMHO-UHFFFAOYSA-N
XLogP1.11
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
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 2,3-dihydro-1,4-benzodioxin-6-ylthiourea?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylthiourea (CID 2765756) is 2,3-dihydro-1,4-benzodioxin-6-ylthiourea.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-ylthiourea?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-ylthiourea is NC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-ylthiourea?
The InChIKey is ZLHUIODCBXKMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c10-9(14)11-6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H3,10,11,14).
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-ylthiourea?
2,3-dihydro-1,4-benzodioxin-6-ylthiourea has a molecular weight of 210.26 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-ylthiourea is sourced from PubChem (CID 2765756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).