1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea

C16H16N2O2S — CID 2390665

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea
SMILESS=C(NCc1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O2S/c21-16(17-9-12-4-2-1-3-5-12)18-10-13-6-7-14-15(8-13)20-11-19-14/h1-8H,9-11H2,(H2,17,18,21)
InChIKeyQQFJQGBUOPZIEB-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.58
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea (PubChem CID 2390665) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea
PubChem CID2390665
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea
SMILESS=C(NCc1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O2S/c21-16(17-9-12-4-2-1-3-5-12)18-10-13-6-7-14-15(8-13)20-11-19-14/h1-8H,9-11H2,(H2,17,18,21)
InChIKeyQQFJQGBUOPZIEB-UHFFFAOYSA-N
XLogP2.58
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.58
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-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea (CID 2390665) is 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea is S=C(NCc1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea?
The InChIKey is QQFJQGBUOPZIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c21-16(17-9-12-4-2-1-3-5-12)18-10-13-6-7-14-15(8-13)20-11-19-14/h1-8H,9-11H2,(H2,17,18,21).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea has a molecular weight of 300.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylthiourea is sourced from PubChem (CID 2390665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).