4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione

C13H22N2S — CID 81334995

IUPAC4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1C1CCC(CC)C1C
InChIInChI=1S/C13H22N2S/c1-4-10-6-7-12(9(10)3)15-11(5-2)8-14-13(15)16/h8-10,12H,4-7H2,1-3H3,(H,14,16)
InChIKeyPWJKLNLQONIROZ-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.11
Rot. Bonds3

About 4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione

4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione (PubChem CID 81334995) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione
PubChem CID81334995
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1C1CCC(CC)C1C
InChIInChI=1S/C13H22N2S/c1-4-10-6-7-12(9(10)3)15-11(5-2)8-14-13(15)16/h8-10,12H,4-7H2,1-3H3,(H,14,16)
InChIKeyPWJKLNLQONIROZ-UHFFFAOYSA-N
XLogP4.11
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione (CID 81334995) is 4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1C1CCC(CC)C1C.
What is the InChIKey of 4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione?
The InChIKey is PWJKLNLQONIROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-4-10-6-7-12(9(10)3)15-11(5-2)8-14-13(15)16/h8-10,12H,4-7H2,1-3H3,(H,14,16).
What are the key properties of 4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione?
4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione has a molecular weight of 238.40 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-ethyl-2-methylcyclopentyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).