1,3-benzodioxol-5-ylthiourea

C8H8N2O2S — CID 1471599

IUPAC1,3-benzodioxol-5-ylthiourea
SMILESNC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C8H8N2O2S/c9-8(13)10-5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H3,9,10,13)
InChIKeyFEDOVBDZDYIYDD-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.07
Rot. Bonds1

About 1,3-benzodioxol-5-ylthiourea

1,3-benzodioxol-5-ylthiourea (PubChem CID 1471599) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylthiourea.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylthiourea
PubChem CID1471599
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name1,3-benzodioxol-5-ylthiourea
SMILESNC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C8H8N2O2S/c9-8(13)10-5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H3,9,10,13)
InChIKeyFEDOVBDZDYIYDD-UHFFFAOYSA-N
XLogP1.07
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.07
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 1,3-benzodioxol-5-ylthiourea?
The IUPAC name of 1,3-benzodioxol-5-ylthiourea (CID 1471599) is 1,3-benzodioxol-5-ylthiourea.
What is the SMILES notation for 1,3-benzodioxol-5-ylthiourea?
The canonical SMILES for 1,3-benzodioxol-5-ylthiourea is NC(=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylthiourea?
The InChIKey is FEDOVBDZDYIYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c9-8(13)10-5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H3,9,10,13).
What are the key properties of 1,3-benzodioxol-5-ylthiourea?
1,3-benzodioxol-5-ylthiourea has a molecular weight of 196.23 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylthiourea is sourced from PubChem (CID 1471599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).