2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione

C15H20N2O2S — CID 10334538

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione
SMILESS=C(CNCc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C15H20N2O2S/c20-15(17-6-2-1-3-7-17)10-16-9-12-4-5-13-14(8-12)19-11-18-13/h4-5,8,16H,1-3,6-7,9-11H2
InChIKeyKWEYTVIWCZQYKF-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.32
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione

2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione (PubChem CID 10334538) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione
PubChem CID10334538
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione
SMILESS=C(CNCc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C15H20N2O2S/c20-15(17-6-2-1-3-7-17)10-16-9-12-4-5-13-14(8-12)19-11-18-13/h4-5,8,16H,1-3,6-7,9-11H2
InChIKeyKWEYTVIWCZQYKF-UHFFFAOYSA-N
XLogP2.32
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione (CID 10334538) is 2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione is S=C(CNCc1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione?
The InChIKey is KWEYTVIWCZQYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c20-15(17-6-2-1-3-7-17)10-16-9-12-4-5-13-14(8-12)19-11-18-13/h4-5,8,16H,1-3,6-7,9-11H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione?
2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione has a molecular weight of 292.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-1-piperidin-1-ylethanethione is sourced from PubChem (CID 10334538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).