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

C9H16N2OS — CID 81334580

IUPAC4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCCOC
InChIInChI=1S/C9H16N2OS/c1-3-8-7-10-9(13)11(8)5-4-6-12-2/h7H,3-6H2,1-2H3,(H,10,13)
InChIKeyNOXWQXDUEMCKIK-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.14
Rot. Bonds5

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

4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione (PubChem CID 81334580) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione
PubChem CID81334580
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCCOC
InChIInChI=1S/C9H16N2OS/c1-3-8-7-10-9(13)11(8)5-4-6-12-2/h7H,3-6H2,1-2H3,(H,10,13)
InChIKeyNOXWQXDUEMCKIK-UHFFFAOYSA-N
XLogP2.14
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.14
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-(3-methoxypropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione (CID 81334580) is 4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CCCOC.
What is the InChIKey of 4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione?
The InChIKey is NOXWQXDUEMCKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-3-8-7-10-9(13)11(8)5-4-6-12-2/h7H,3-6H2,1-2H3,(H,10,13).
What are the key properties of 4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione?
4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione has a molecular weight of 200.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).