4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione

C12H22N2OS — CID 81334613

IUPAC4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCOCCC(C)C
InChIInChI=1S/C12H22N2OS/c1-4-11-9-13-12(16)14(11)6-8-15-7-5-10(2)3/h9-10H,4-8H2,1-3H3,(H,13,16)
InChIKeyGUTCCODIHOGULX-UHFFFAOYSA-N
MW242.39 g/mol
LogP3.17
Rot. Bonds7

About 4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione

4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione (PubChem CID 81334613) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione
PubChem CID81334613
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCOCCC(C)C
InChIInChI=1S/C12H22N2OS/c1-4-11-9-13-12(16)14(11)6-8-15-7-5-10(2)3/h9-10H,4-8H2,1-3H3,(H,13,16)
InChIKeyGUTCCODIHOGULX-UHFFFAOYSA-N
XLogP3.17
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione (CID 81334613) is 4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CCOCCC(C)C.
What is the InChIKey of 4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione?
The InChIKey is GUTCCODIHOGULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-4-11-9-13-12(16)14(11)6-8-15-7-5-10(2)3/h9-10H,4-8H2,1-3H3,(H,13,16).
What are the key properties of 4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione?
4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione has a molecular weight of 242.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81334613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).