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

C14H19N3O2S2 — CID 5103147

IUPAC3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione
SMILESCCn1c(=S)[nH]c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C14H19N3O2S2/c1-2-17-13-7-6-11(10-12(13)15-14(17)20)21(18,19)16-8-4-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3,(H,15,20)
InChIKeySWLOBISURNTJLA-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.89
Rot. Bonds3

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

3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione (PubChem CID 5103147) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione
PubChem CID5103147
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Name3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione
SMILESCCn1c(=S)[nH]c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C14H19N3O2S2/c1-2-17-13-7-6-11(10-12(13)15-14(17)20)21(18,19)16-8-4-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3,(H,15,20)
InChIKeySWLOBISURNTJLA-UHFFFAOYSA-N
XLogP2.89
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Mls003106479
CID 3370705
2,3-Dihydro-2-oxo-1-propyl-1H-benzimidazole-5-sulfonamide
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CID 3745949
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
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1,3-Dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-one
CID 751863
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CID 2731113
N,N,1-triethyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
CID 3427299
3-[3-(Dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea
CID 3510249
1-butyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazole-2-thiol
CID 3527584
N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide
CID 4197461
3-(benzenesulfonamido)-N,N-diethyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4457031

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione (CID 5103147) is 3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione is CCn1c(=S)[nH]c2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione?
The InChIKey is SWLOBISURNTJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-2-17-13-7-6-11(10-12(13)15-14(17)20)21(18,19)16-8-4-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3,(H,15,20).
What are the key properties of 3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione?
3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione has a molecular weight of 325.46 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-piperidin-1-ylsulfonyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 5103147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).