3-(2-methoxycyclopentyl)-1H-imidazole-2-thione

C9H14N2OS — CID 62087183

IUPAC3-(2-methoxycyclopentyl)-1H-imidazole-2-thione
SMILESCOC1CCCC1n1cc[nH]c1=S
InChIInChI=1S/C9H14N2OS/c1-12-8-4-2-3-7(8)11-6-5-10-9(11)13/h5-8H,2-4H2,1H3,(H,10,13)
InChIKeyKNIYPVFEKLTGCT-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.29
Rot. Bonds2

About 3-(2-methoxycyclopentyl)-1H-imidazole-2-thione

3-(2-methoxycyclopentyl)-1H-imidazole-2-thione (PubChem CID 62087183) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(2-methoxycyclopentyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-methoxycyclopentyl)-1H-imidazole-2-thione
PubChem CID62087183
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-(2-methoxycyclopentyl)-1H-imidazole-2-thione
SMILESCOC1CCCC1n1cc[nH]c1=S
InChIInChI=1S/C9H14N2OS/c1-12-8-4-2-3-7(8)11-6-5-10-9(11)13/h5-8H,2-4H2,1H3,(H,10,13)
InChIKeyKNIYPVFEKLTGCT-UHFFFAOYSA-N
XLogP2.29
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
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-(2-methoxycyclopentyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2-methoxycyclopentyl)-1H-imidazole-2-thione (CID 62087183) is 3-(2-methoxycyclopentyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-methoxycyclopentyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-methoxycyclopentyl)-1H-imidazole-2-thione is COC1CCCC1n1cc[nH]c1=S.
What is the InChIKey of 3-(2-methoxycyclopentyl)-1H-imidazole-2-thione?
The InChIKey is KNIYPVFEKLTGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-12-8-4-2-3-7(8)11-6-5-10-9(11)13/h5-8H,2-4H2,1H3,(H,10,13).
What are the key properties of 3-(2-methoxycyclopentyl)-1H-imidazole-2-thione?
3-(2-methoxycyclopentyl)-1H-imidazole-2-thione has a molecular weight of 198.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxycyclopentyl)-1H-imidazole-2-thione is sourced from PubChem (CID 62087183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).