5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione

C13H18N2S — CID 144782363

IUPAC5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione
SMILESC=Cn1c(C)c(/C=C\C(C)(C)C=C)[nH]c1=S
InChIInChI=1S/C13H18N2S/c1-6-13(4,5)9-8-11-10(3)15(7-2)12(16)14-11/h6-9H,1-2H2,3-5H3,(H,14,16)/b9-8-
InChIKeyXCOXTVQWPKEOLR-HJWRWDBZSA-N
MW234.37 g/mol
LogP4.18
Rot. Bonds4

About 5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione

5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione (PubChem CID 144782363) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione
PubChem CID144782363
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione
SMILESC=Cn1c(C)c(/C=C\C(C)(C)C=C)[nH]c1=S
InChIInChI=1S/C13H18N2S/c1-6-13(4,5)9-8-11-10(3)15(7-2)12(16)14-11/h6-9H,1-2H2,3-5H3,(H,14,16)/b9-8-
InChIKeyXCOXTVQWPKEOLR-HJWRWDBZSA-N
XLogP4.18
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24966797
1-propan-2-yl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24966798
1-tert-butyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24967145
1-prop-2-enyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24967146
4-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]-1,3-dihydroimidazole-2-thione
CID 89317928
5-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-imidazole-2-thione
CID 118121042
3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione
CID 123357282
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione
CID 142921704
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione
CID 143721268
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2H-imidazo[1,5-a]pyridine-3-thione
CID 143721282
3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione
CID 144782382
3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane
CID 163368827

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione (CID 144782363) is 5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione is C=Cn1c(C)c(/C=C\C(C)(C)C=C)[nH]c1=S.
What is the InChIKey of 5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione?
The InChIKey is XCOXTVQWPKEOLR-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H18N2S/c1-6-13(4,5)9-8-11-10(3)15(7-2)12(16)14-11/h6-9H,1-2H2,3-5H3,(H,14,16)/b9-8-.
What are the key properties of 5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione?
5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione has a molecular weight of 234.37 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 144782363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).