4-ethyl-3-octan-2-yl-1H-imidazole-2-thione

C13H24N2S — CID 81336123

IUPAC4-ethyl-3-octan-2-yl-1H-imidazole-2-thione
SMILESCCCCCCC(C)n1c(CC)c[nH]c1=S
InChIInChI=1S/C13H24N2S/c1-4-6-7-8-9-11(3)15-12(5-2)10-14-13(15)16/h10-11H,4-9H2,1-3H3,(H,14,16)
InChIKeyIGXQEORIQRFANO-UHFFFAOYSA-N
MW240.42 g/mol
LogP4.64
Rot. Bonds7

About 4-ethyl-3-octan-2-yl-1H-imidazole-2-thione

4-ethyl-3-octan-2-yl-1H-imidazole-2-thione (PubChem CID 81336123) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 4-ethyl-3-octan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-octan-2-yl-1H-imidazole-2-thione
PubChem CID81336123
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name4-ethyl-3-octan-2-yl-1H-imidazole-2-thione
SMILESCCCCCCC(C)n1c(CC)c[nH]c1=S
InChIInChI=1S/C13H24N2S/c1-4-6-7-8-9-11(3)15-12(5-2)10-14-13(15)16/h10-11H,4-9H2,1-3H3,(H,14,16)
InChIKeyIGXQEORIQRFANO-UHFFFAOYSA-N
XLogP4.64
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione
CID 81336120
4-ethyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione
CID 81336128
6-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 55221065
1-heptan-2-yl-2,5-dimethylpyrrole
CID 63404385
6-methyl-3-octan-2-yl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79293265
7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 104836332
3-heptan-2-yl-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79293045
3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66148243
4-ethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-imidazole-2-thione
CID 81336281
3,4-diethyl-1H-imidazole-2-thione
CID 81337784
5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione
CID 80643132
6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545133

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-octan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-octan-2-yl-1H-imidazole-2-thione (CID 81336123) is 4-ethyl-3-octan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-octan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-octan-2-yl-1H-imidazole-2-thione is CCCCCCC(C)n1c(CC)c[nH]c1=S.
What is the InChIKey of 4-ethyl-3-octan-2-yl-1H-imidazole-2-thione?
The InChIKey is IGXQEORIQRFANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-4-6-7-8-9-11(3)15-12(5-2)10-14-13(15)16/h10-11H,4-9H2,1-3H3,(H,14,16).
What are the key properties of 4-ethyl-3-octan-2-yl-1H-imidazole-2-thione?
4-ethyl-3-octan-2-yl-1H-imidazole-2-thione has a molecular weight of 240.42 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-octan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 81336123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).