1-dodecyl-3-methylimidazole-2-thione

C16H30N2S — CID 16741812

IUPAC1-dodecyl-3-methylimidazole-2-thione
SMILESCCCCCCCCCCCCn1ccn(C)c1=S
InChIInChI=1S/C16H30N2S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16(18)19/h14-15H,3-13H2,1-2H3
InChIKeyVRMDKPJYTCZMSL-UHFFFAOYSA-N
MW282.50 g/mol
LogP5.48
Rot. Bonds11

About 1-dodecyl-3-methylimidazole-2-thione

1-dodecyl-3-methylimidazole-2-thione (PubChem CID 16741812) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 1-dodecyl-3-methylimidazole-2-thione.

Molecular Properties

Compound Name1-dodecyl-3-methylimidazole-2-thione
PubChem CID16741812
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name1-dodecyl-3-methylimidazole-2-thione
SMILESCCCCCCCCCCCCn1ccn(C)c1=S
InChIInChI=1S/C16H30N2S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16(18)19/h14-15H,3-13H2,1-2H3
InChIKeyVRMDKPJYTCZMSL-UHFFFAOYSA-N
XLogP5.48
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.50
LogP ≤ 55.48
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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Related Compounds

1-Methyl-3-octylimidazolium bromide
CID 60196376
1-Octyl-3-methyl imidazole
CID 21321822
1-Methyl-3-[6-(3-methyl-2-sulfanylideneimidazol-1-yl)hexyl]imidazole-2-thione
CID 326924
1-Decyl-3H-imidazole-2-thione
CID 5244461
1-Methyl-3-[5-(3-methyl-2-methylideneimidazol-1-yl)pentyl]imidazole-2-thione
CID 177646793
3-dodecyl-1H-imidazole-2-thione
CID 11277202
1-methyl-3-nonyl-2H-imidazole
CID 17865358
1-heptyl-3-methyl-2H-imidazole
CID 17865360
1-methyl-3-octadecyl-2H-imidazole
CID 18183998
1-Decyl-3-methylimidazole
CID 18513308
1-Hexadecyl-3-methylimidazole
CID 18513310
1-Dodecyl-3-methylimidazole
CID 18513314

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-methylimidazole-2-thione?
The IUPAC name of 1-dodecyl-3-methylimidazole-2-thione (CID 16741812) is 1-dodecyl-3-methylimidazole-2-thione.
What is the SMILES notation for 1-dodecyl-3-methylimidazole-2-thione?
The canonical SMILES for 1-dodecyl-3-methylimidazole-2-thione is CCCCCCCCCCCCn1ccn(C)c1=S.
What is the InChIKey of 1-dodecyl-3-methylimidazole-2-thione?
The InChIKey is VRMDKPJYTCZMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16(18)19/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-dodecyl-3-methylimidazole-2-thione?
1-dodecyl-3-methylimidazole-2-thione has a molecular weight of 282.50 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-methylimidazole-2-thione is sourced from PubChem (CID 16741812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).