3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione

C12H20N2S — CID 12519165

IUPAC3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C12H20N2S/c1-9(2)11-8-13-12(15)14(11)10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3,(H,13,15)
InChIKeyZZGPWVZNMGIADZ-UHFFFAOYSA-N
MW224.37 g/mol
LogP4.17
Rot. Bonds2

About 3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione

3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 12519165) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID12519165
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C12H20N2S/c1-9(2)11-8-13-12(15)14(11)10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3,(H,13,15)
InChIKeyZZGPWVZNMGIADZ-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
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-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione (CID 12519165) is 3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is ZZGPWVZNMGIADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-9(2)11-8-13-12(15)14(11)10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3,(H,13,15).
What are the key properties of 3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione?
3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 224.37 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 12519165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).