5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione

C23H25N3S — CID 10738253

IUPAC5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C23H25N3S/c27-23-24-21-10-9-19(17-22(21)25-23)8-4-5-13-26-14-11-20(12-15-26)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,20H,5,11-16H2,(H2,24,25,27)
InChIKeyPSRNSFYHNRYOGG-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.92
Rot. Bonds4

About 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione

5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 10738253) has the molecular formula C23H25N3S and a molecular weight of 375.54 g/mol. Its IUPAC name is 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione
PubChem CID10738253
Molecular FormulaC23H25N3S
Molecular Weight375.54 g/mol
Exact Mass375.18
IUPAC Name5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C23H25N3S/c27-23-24-21-10-9-19(17-22(21)25-23)8-4-5-13-26-14-11-20(12-15-26)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,20H,5,11-16H2,(H2,24,25,27)
InChIKeyPSRNSFYHNRYOGG-UHFFFAOYSA-N
XLogP4.92
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione (CID 10738253) is 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2[nH]1.
What is the InChIKey of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is PSRNSFYHNRYOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3S/c27-23-24-21-10-9-19(17-22(21)25-23)8-4-5-13-26-14-11-20(12-15-26)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,20H,5,11-16H2,(H2,24,25,27).
What are the key properties of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione?
5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 375.54 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 10738253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).