3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione

C12H20N2OS — CID 64863750

IUPAC3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOC1CCCC1n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H20N2OS/c1-8(2)10-7-13-12(16)14(10)9-5-4-6-11(9)15-3/h7-9,11H,4-6H2,1-3H3,(H,13,16)
InChIKeyFSDJGKLJPVWFOY-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.41
Rot. Bonds3

About 3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863750) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863750
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOC1CCCC1n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H20N2OS/c1-8(2)10-7-13-12(16)14(10)9-5-4-6-11(9)15-3/h7-9,11H,4-6H2,1-3H3,(H,13,16)
InChIKeyFSDJGKLJPVWFOY-UHFFFAOYSA-N
XLogP3.41
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxycyclopentyl)-1H-imidazole-2-thione
CID 62087183
3-[1-(oxolan-2-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862976
3-(oxolan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863155
3-(2-cyclopentyloxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863189
3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863558
3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864731
4-(hydroxymethyl)-3-(2-methoxycyclopentyl)-1H-imidazole-2-thione
CID 66147198
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 79071974
3-[(2-methyloxolan-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 80195516
4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81334815
4-methyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81334816
4-ethyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione
CID 81334885

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64863750) is 3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione is COC1CCCC1n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is FSDJGKLJPVWFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-8(2)10-7-13-12(16)14(10)9-5-4-6-11(9)15-3/h7-9,11H,4-6H2,1-3H3,(H,13,16).
What are the key properties of 3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 240.37 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).