1-methyl-3-octylimidazole-2-thione

C12H22N2S — CID 606257

IUPAC1-methyl-3-octylimidazole-2-thione
SMILESCCCCCCCCn1ccn(C)c1=S
InChIInChI=1S/C12H22N2S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12(14)15/h10-11H,3-9H2,1-2H3
InChIKeyWPFJWXHDCHBCDZ-UHFFFAOYSA-N
MW226.39 g/mol
LogP3.92
Rot. Bonds7

About 1-methyl-3-octylimidazole-2-thione

1-methyl-3-octylimidazole-2-thione (PubChem CID 606257) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 1-methyl-3-octylimidazole-2-thione.

Molecular Properties

Compound Name1-methyl-3-octylimidazole-2-thione
PubChem CID606257
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name1-methyl-3-octylimidazole-2-thione
SMILESCCCCCCCCn1ccn(C)c1=S
InChIInChI=1S/C12H22N2S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12(14)15/h10-11H,3-9H2,1-2H3
InChIKeyWPFJWXHDCHBCDZ-UHFFFAOYSA-N
XLogP3.92
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
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 1-methyl-3-octylimidazole-2-thione?
The IUPAC name of 1-methyl-3-octylimidazole-2-thione (CID 606257) is 1-methyl-3-octylimidazole-2-thione.
What is the SMILES notation for 1-methyl-3-octylimidazole-2-thione?
The canonical SMILES for 1-methyl-3-octylimidazole-2-thione is CCCCCCCCn1ccn(C)c1=S.
What is the InChIKey of 1-methyl-3-octylimidazole-2-thione?
The InChIKey is WPFJWXHDCHBCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12(14)15/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-methyl-3-octylimidazole-2-thione?
1-methyl-3-octylimidazole-2-thione has a molecular weight of 226.39 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octylimidazole-2-thione is sourced from PubChem (CID 606257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).