3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione

C12H17NOS — CID 87482840

IUPAC3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione
SMILESS=C1C=C(COC2CCNCC2)C=CC1
InChIInChI=1S/C12H17NOS/c15-12-3-1-2-10(8-12)9-14-11-4-6-13-7-5-11/h1-2,8,11,13H,3-7,9H2
InChIKeyHNTOVQYDJOHVII-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.01
Rot. Bonds3

About 3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione

3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione (PubChem CID 87482840) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione
PubChem CID87482840
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione
SMILESS=C1C=C(COC2CCNCC2)C=CC1
InChIInChI=1S/C12H17NOS/c15-12-3-1-2-10(8-12)9-14-11-4-6-13-7-5-11/h1-2,8,11,13H,3-7,9H2
InChIKeyHNTOVQYDJOHVII-UHFFFAOYSA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione (CID 87482840) is 3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione is S=C1C=C(COC2CCNCC2)C=CC1.
What is the InChIKey of 3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is HNTOVQYDJOHVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c15-12-3-1-2-10(8-12)9-14-11-4-6-13-7-5-11/h1-2,8,11,13H,3-7,9H2.
What are the key properties of 3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione?
3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 223.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-4-yloxymethyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87482840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).