4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione

C11H20N2OS — CID 81334991

IUPAC4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione
SMILESCCCC(COC)n1c(CC)c[nH]c1=S
InChIInChI=1S/C11H20N2OS/c1-4-6-10(8-14-3)13-9(5-2)7-12-11(13)15/h7,10H,4-6,8H2,1-3H3,(H,12,15)
InChIKeyWICGVAUHINDXDE-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.10
Rot. Bonds6

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

4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione (PubChem CID 81334991) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione
PubChem CID81334991
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione
SMILESCCCC(COC)n1c(CC)c[nH]c1=S
InChIInChI=1S/C11H20N2OS/c1-4-6-10(8-14-3)13-9(5-2)7-12-11(13)15/h7,10H,4-6,8H2,1-3H3,(H,12,15)
InChIKeyWICGVAUHINDXDE-UHFFFAOYSA-N
XLogP3.10
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.10
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 4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione (CID 81334991) is 4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione is CCCC(COC)n1c(CC)c[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione?
The InChIKey is WICGVAUHINDXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-4-6-10(8-14-3)13-9(5-2)7-12-11(13)15/h7,10H,4-6,8H2,1-3H3,(H,12,15).
What are the key properties of 4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione?
4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione has a molecular weight of 228.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).