4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione

C12H18N2S — CID 91403810

IUPAC4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione
SMILESCCC(c1c[nH]c(=S)[nH]1)C1C=CCCC1
InChIInChI=1S/C12H18N2S/c1-2-10(9-6-4-3-5-7-9)11-8-13-12(15)14-11/h4,6,8-10H,2-3,5,7H2,1H3,(H2,13,14,15)
InChIKeyQTWKHCLRPDOGFS-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.92
Rot. Bonds3

About 4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione

4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione (PubChem CID 91403810) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione
PubChem CID91403810
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione
SMILESCCC(c1c[nH]c(=S)[nH]1)C1C=CCCC1
InChIInChI=1S/C12H18N2S/c1-2-10(9-6-4-3-5-7-9)11-8-13-12(15)14-11/h4,6,8-10H,2-3,5,7H2,1H3,(H2,13,14,15)
InChIKeyQTWKHCLRPDOGFS-UHFFFAOYSA-N
XLogP3.92
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione (CID 91403810) is 4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione is CCC(c1c[nH]c(=S)[nH]1)C1C=CCCC1.
What is the InChIKey of 4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione?
The InChIKey is QTWKHCLRPDOGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-2-10(9-6-4-3-5-7-9)11-8-13-12(15)14-11/h4,6,8-10H,2-3,5,7H2,1H3,(H2,13,14,15).
What are the key properties of 4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione?
4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione has a molecular weight of 222.36 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 91403810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).