5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione

C12H15N3OS — CID 117209751

IUPAC5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(OC3CCNCC3)cc2[nH]1
InChIInChI=1S/C12H15N3OS/c17-12-14-10-2-1-9(7-11(10)15-12)16-8-3-5-13-6-4-8/h1-2,7-8,13H,3-6H2,(H2,14,15,17)
InChIKeyMAUDADOLGKLUQF-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.36
Rot. Bonds2

About 5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione

5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione (PubChem CID 117209751) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione
PubChem CID117209751
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(OC3CCNCC3)cc2[nH]1
InChIInChI=1S/C12H15N3OS/c17-12-14-10-2-1-9(7-11(10)15-12)16-8-3-5-13-6-4-8/h1-2,7-8,13H,3-6H2,(H2,14,15,17)
InChIKeyMAUDADOLGKLUQF-UHFFFAOYSA-N
XLogP2.36
TPSA52.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.36
H-Bond Donors ≤ 53
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 5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione (CID 117209751) is 5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2ccc(OC3CCNCC3)cc2[nH]1.
What is the InChIKey of 5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is MAUDADOLGKLUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c17-12-14-10-2-1-9(7-11(10)15-12)16-8-3-5-13-6-4-8/h1-2,7-8,13H,3-6H2,(H2,14,15,17).
What are the key properties of 5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione?
5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 249.34 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 117209751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).