1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione

C16H28N3OS+ — CID 9232034

IUPAC1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione
SMILESCc1c(C)n(C2CCCC2)c(=S)n1C[NH+]1CCC[C@H](O)C1
InChIInChI=1S/C16H27N3OS/c1-12-13(2)19(14-6-3-4-7-14)16(21)18(12)11-17-9-5-8-15(20)10-17/h14-15,20H,3-11H2,1-2H3/p+1/t15-/m0/s1
InChIKeyOVSZCSMXISBLFS-HNNXBMFYSA-O
MW310.49 g/mol
LogP1.75
Rot. Bonds3

About 1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione

1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione (PubChem CID 9232034) has the molecular formula C16H28N3OS+ and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione.

Molecular Properties

Compound Name1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione
PubChem CID9232034
Molecular FormulaC16H28N3OS+
Molecular Weight310.49 g/mol
Exact Mass310.19
IUPAC Name1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione
SMILESCc1c(C)n(C2CCCC2)c(=S)n1C[NH+]1CCC[C@H](O)C1
InChIInChI=1S/C16H27N3OS/c1-12-13(2)19(14-6-3-4-7-14)16(21)18(12)11-17-9-5-8-15(20)10-17/h14-15,20H,3-11H2,1-2H3/p+1/t15-/m0/s1
InChIKeyOVSZCSMXISBLFS-HNNXBMFYSA-O
XLogP1.75
TPSA34.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
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 1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione?
The IUPAC name of 1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione (CID 9232034) is 1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione.
What is the SMILES notation for 1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione?
The canonical SMILES for 1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione is Cc1c(C)n(C2CCCC2)c(=S)n1C[NH+]1CCC[C@H](O)C1.
What is the InChIKey of 1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione?
The InChIKey is OVSZCSMXISBLFS-HNNXBMFYSA-O. The full InChI is InChI=1S/C16H27N3OS/c1-12-13(2)19(14-6-3-4-7-14)16(21)18(12)11-17-9-5-8-15(20)10-17/h14-15,20H,3-11H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of 1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione?
1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione has a molecular weight of 310.49 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione is sourced from PubChem (CID 9232034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).