4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione

C16H28N2S — CID 81335327

IUPAC4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione
SMILESCCC(C1CCCCC1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C16H28N2S/c1-5-13(12-9-7-6-8-10-12)18-14(16(2,3)4)11-17-15(18)19/h11-13H,5-10H2,1-4H3,(H,17,19)
InChIKeyMTCRCELIHGVBBI-UHFFFAOYSA-N
MW280.48 g/mol
LogP5.37
Rot. Bonds3

About 4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione

4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione (PubChem CID 81335327) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione
PubChem CID81335327
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione
SMILESCCC(C1CCCCC1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C16H28N2S/c1-5-13(12-9-7-6-8-10-12)18-14(16(2,3)4)11-17-15(18)19/h11-13H,5-10H2,1-4H3,(H,17,19)
InChIKeyMTCRCELIHGVBBI-UHFFFAOYSA-N
XLogP5.37
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.37
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 4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione (CID 81335327) is 4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione is CCC(C1CCCCC1)n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione?
The InChIKey is MTCRCELIHGVBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-5-13(12-9-7-6-8-10-12)18-14(16(2,3)4)11-17-15(18)19/h11-13H,5-10H2,1-4H3,(H,17,19).
What are the key properties of 4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione has a molecular weight of 280.48 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).