3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione

C12H20N2S — CID 81335506

IUPAC3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C(C)C2CCCCC2)c(=S)[nH]1
InChIInChI=1S/C12H20N2S/c1-9-8-14(12(15)13-9)10(2)11-6-4-3-5-7-11/h8,10-11H,3-7H2,1-2H3,(H,13,15)
InChIKeyFTJHDRRKUIZXIM-UHFFFAOYSA-N
MW224.37 g/mol
LogP4.00
Rot. Bonds2

About 3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione

3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione (PubChem CID 81335506) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione
PubChem CID81335506
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C(C)C2CCCCC2)c(=S)[nH]1
InChIInChI=1S/C12H20N2S/c1-9-8-14(12(15)13-9)10(2)11-6-4-3-5-7-11/h8,10-11H,3-7H2,1-2H3,(H,13,15)
InChIKeyFTJHDRRKUIZXIM-UHFFFAOYSA-N
XLogP4.00
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.00
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 3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione (CID 81335506) is 3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione is Cc1cn(C(C)C2CCCCC2)c(=S)[nH]1.
What is the InChIKey of 3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is FTJHDRRKUIZXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-9-8-14(12(15)13-9)10(2)11-6-4-3-5-7-11/h8,10-11H,3-7H2,1-2H3,(H,13,15).
What are the key properties of 3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione?
3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 224.37 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylethyl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).