3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione

C9H14N2OS — CID 40505222

IUPAC3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C9H14N2OS/c12-6-8-5-10-9(13)11(8)7-3-1-2-4-7/h5,7,12H,1-4,6H2,(H,10,13)
InChIKeyUMXAUAVFWXLCSK-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.15
Rot. Bonds2

About 3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione

3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 40505222) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID40505222
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C9H14N2OS/c12-6-8-5-10-9(13)11(8)7-3-1-2-4-7/h5,7,12H,1-4,6H2,(H,10,13)
InChIKeyUMXAUAVFWXLCSK-UHFFFAOYSA-N
XLogP2.15
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.15
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-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 40505222) is 3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1C1CCCC1.
What is the InChIKey of 3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is UMXAUAVFWXLCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c12-6-8-5-10-9(13)11(8)7-3-1-2-4-7/h5,7,12H,1-4,6H2,(H,10,13).
What are the key properties of 3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 198.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 40505222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).