[1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione

C17H22N2OS — CID 2214885

IUPAC[1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione
SMILESCOCCn1cc(C(=S)N2CCCCC2)c2ccccc21
InChIInChI=1S/C17H22N2OS/c1-20-12-11-19-13-15(14-7-3-4-8-16(14)19)17(21)18-9-5-2-6-10-18/h3-4,7-8,13H,2,5-6,9-12H2,1H3
InChIKeyBNSOZADKQDZFBH-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.45
Rot. Bonds4

About [1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione

[1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione (PubChem CID 2214885) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is [1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name[1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione
PubChem CID2214885
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name[1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione
SMILESCOCCn1cc(C(=S)N2CCCCC2)c2ccccc21
InChIInChI=1S/C17H22N2OS/c1-20-12-11-19-13-15(14-7-3-4-8-16(14)19)17(21)18-9-5-2-6-10-18/h3-4,7-8,13H,2,5-6,9-12H2,1H3
InChIKeyBNSOZADKQDZFBH-UHFFFAOYSA-N
XLogP3.45
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
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-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione?
The IUPAC name of [1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione (CID 2214885) is [1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione.
What is the SMILES notation for [1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione?
The canonical SMILES for [1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione is COCCn1cc(C(=S)N2CCCCC2)c2ccccc21.
What is the InChIKey of [1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione?
The InChIKey is BNSOZADKQDZFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-20-12-11-19-13-15(14-7-3-4-8-16(14)19)17(21)18-9-5-2-6-10-18/h3-4,7-8,13H,2,5-6,9-12H2,1H3.
What are the key properties of [1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione?
[1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione has a molecular weight of 302.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)indol-3-yl]-piperidin-1-ylmethanethione is sourced from PubChem (CID 2214885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).