3-piperidin-4-yl-1H-benzimidazole-2-thione

C12H15N3S — CID 3034449

IUPAC3-piperidin-4-yl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1C1CCNCC1
InChIInChI=1S/C12H15N3S/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)
InChIKeyZORYTAATKDXHQN-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.62
Rot. Bonds1

About 3-piperidin-4-yl-1H-benzimidazole-2-thione

3-piperidin-4-yl-1H-benzimidazole-2-thione (PubChem CID 3034449) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-piperidin-4-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-piperidin-4-yl-1H-benzimidazole-2-thione
PubChem CID3034449
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name3-piperidin-4-yl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1C1CCNCC1
InChIInChI=1S/C12H15N3S/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)
InChIKeyZORYTAATKDXHQN-UHFFFAOYSA-N
XLogP2.62
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.62
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 3-piperidin-4-yl-1H-benzimidazole-2-thione?
The IUPAC name of 3-piperidin-4-yl-1H-benzimidazole-2-thione (CID 3034449) is 3-piperidin-4-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-piperidin-4-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-piperidin-4-yl-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1C1CCNCC1.
What is the InChIKey of 3-piperidin-4-yl-1H-benzimidazole-2-thione?
The InChIKey is ZORYTAATKDXHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16).
What are the key properties of 3-piperidin-4-yl-1H-benzimidazole-2-thione?
3-piperidin-4-yl-1H-benzimidazole-2-thione has a molecular weight of 233.34 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 3034449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).