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

C11H20N2S — CID 81334978

IUPAC4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCCC(C)C
InChIInChI=1S/C11H20N2S/c1-4-10-8-12-11(14)13(10)7-5-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,12,14)
InChIKeyBJZADHOTEWELME-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.54
Rot. Bonds5

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

4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione (PubChem CID 81334978) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione
PubChem CID81334978
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCCC(C)C
InChIInChI=1S/C11H20N2S/c1-4-10-8-12-11(14)13(10)7-5-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,12,14)
InChIKeyBJZADHOTEWELME-UHFFFAOYSA-N
XLogP3.54
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.54
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-(4-methylpentyl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione (CID 81334978) is 4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CCCC(C)C.
What is the InChIKey of 4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione?
The InChIKey is BJZADHOTEWELME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-4-10-8-12-11(14)13(10)7-5-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,12,14).
What are the key properties of 4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione?
4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione has a molecular weight of 212.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).