3-(cyclohexylmethyl)-1H-imidazole-2-thione

C10H16N2S — CID 43371600

IUPAC3-(cyclohexylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CC1CCCCC1
InChIInChI=1S/C10H16N2S/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,11,13)
InChIKeyVCPOCLDVLDFVAH-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.13
Rot. Bonds2

About 3-(cyclohexylmethyl)-1H-imidazole-2-thione

3-(cyclohexylmethyl)-1H-imidazole-2-thione (PubChem CID 43371600) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-1H-imidazole-2-thione
PubChem CID43371600
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name3-(cyclohexylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CC1CCCCC1
InChIInChI=1S/C10H16N2S/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,11,13)
InChIKeyVCPOCLDVLDFVAH-UHFFFAOYSA-N
XLogP3.13
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(trifluoromethyl)cyclohexyl]-1H-imidazole-2-thione
CID 44558354
3-[3-(trifluoromethyl)cyclohexyl]-1H-imidazole-2-thione
CID 44558357
3-[2-(trifluoromethyl)cyclohexyl]-1H-imidazole-2-thione
CID 44558360
4-cyclohexyl-3-methyl-1H-imidazole-2-thione
CID 123758189
2-Bromo-3-(cyclohexylmethyl)-1,2-dihydroimidazole
CID 153918254
3-(Cyclohexylmethyl)-1,2-dihydroimidazole
CID 174930729
3-(4-methylcyclohexyl)-1H-imidazole-2-thione
CID 29062833
3-(cyclopentylmethyl)-1H-imidazole-2-thione
CID 43371190
3-(2-cyclopentylethyl)-1H-imidazole-2-thione
CID 60920502
3-(2-cyclohexylethyl)-1H-imidazole-2-thione
CID 60920964
3-(2-ethylcyclohexyl)-1H-imidazole-2-thione
CID 61470362
3-(4-ethylcyclohexyl)-1H-imidazole-2-thione
CID 61470364

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(cyclohexylmethyl)-1H-imidazole-2-thione (CID 43371600) is 3-(cyclohexylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(cyclohexylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(cyclohexylmethyl)-1H-imidazole-2-thione is S=c1[nH]ccn1CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethyl)-1H-imidazole-2-thione?
The InChIKey is VCPOCLDVLDFVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,11,13).
What are the key properties of 3-(cyclohexylmethyl)-1H-imidazole-2-thione?
3-(cyclohexylmethyl)-1H-imidazole-2-thione has a molecular weight of 196.32 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 43371600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).