3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione

C11H18N2S — CID 63243818

IUPAC3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione
SMILESCC1CCC(Cn2cc[nH]c2=S)CC1
InChIInChI=1S/C11H18N2S/c1-9-2-4-10(5-3-9)8-13-7-6-12-11(13)14/h6-7,9-10H,2-5,8H2,1H3,(H,12,14)
InChIKeyJFOCINPHXYDOLF-UHFFFAOYSA-N
MW210.35 g/mol
LogP3.37
Rot. Bonds2

About 3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione

3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione (PubChem CID 63243818) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione
PubChem CID63243818
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione
SMILESCC1CCC(Cn2cc[nH]c2=S)CC1
InChIInChI=1S/C11H18N2S/c1-9-2-4-10(5-3-9)8-13-7-6-12-11(13)14/h6-7,9-10H,2-5,8H2,1H3,(H,12,14)
InChIKeyJFOCINPHXYDOLF-UHFFFAOYSA-N
XLogP3.37
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 53.37
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-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione (CID 63243818) is 3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione is CC1CCC(Cn2cc[nH]c2=S)CC1.
What is the InChIKey of 3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione?
The InChIKey is JFOCINPHXYDOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-9-2-4-10(5-3-9)8-13-7-6-12-11(13)14/h6-7,9-10H,2-5,8H2,1H3,(H,12,14).
What are the key properties of 3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione?
3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione has a molecular weight of 210.35 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 63243818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).