3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione

C16H23N3O2S2 — CID 3527584

IUPAC3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione
SMILESCCCCn1c(=S)[nH]c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C16H23N3O2S2/c1-2-3-11-19-15-8-7-13(12-14(15)17-16(19)22)23(20,21)18-9-5-4-6-10-18/h7-8,12H,2-6,9-11H2,1H3,(H,17,22)
InChIKeyGIHLXAVXLHASGP-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.67
Rot. Bonds5

About 3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione

3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione (PubChem CID 3527584) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione
PubChem CID3527584
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione
SMILESCCCCn1c(=S)[nH]c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C16H23N3O2S2/c1-2-3-11-19-15-8-7-13(12-14(15)17-16(19)22)23(20,21)18-9-5-4-6-10-18/h7-8,12H,2-6,9-11H2,1H3,(H,17,22)
InChIKeyGIHLXAVXLHASGP-UHFFFAOYSA-N
XLogP3.67
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione (CID 3527584) is 3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione is CCCCn1c(=S)[nH]c2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione?
The InChIKey is GIHLXAVXLHASGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-2-3-11-19-15-8-7-13(12-14(15)17-16(19)22)23(20,21)18-9-5-4-6-10-18/h7-8,12H,2-6,9-11H2,1H3,(H,17,22).
What are the key properties of 3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione?
3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione has a molecular weight of 353.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 3527584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).