3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione

C12H14N2S — CID 144782382

IUPAC3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione
SMILESC=Cn1c2c([nH]c1=S)C=CC(C)(C)C=C2
InChIInChI=1S/C12H14N2S/c1-4-14-10-6-8-12(2,3)7-5-9(10)13-11(14)15/h4-8H,1H2,2-3H3,(H,13,15)
InChIKeyPGFMERRWHIXPIJ-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.71
Rot. Bonds1

About 3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione

3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione (PubChem CID 144782382) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione.

Molecular Properties

Compound Name3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione
PubChem CID144782382
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione
SMILESC=Cn1c2c([nH]c1=S)C=CC(C)(C)C=C2
InChIInChI=1S/C12H14N2S/c1-4-14-10-6-8-12(2,3)7-5-9(10)13-11(14)15/h4-8H,1H2,2-3H3,(H,13,15)
InChIKeyPGFMERRWHIXPIJ-UHFFFAOYSA-N
XLogP3.71
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione
CID 123357282
3-Methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione
CID 123902837
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2H-imidazo[1,5-a]pyridine-3-thione
CID 143721282
5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione
CID 144782363
(5Z)-3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4,7-dihydro-1H-cycloocta[d]imidazole-2-thione
CID 173697337
3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione
CID 163368828

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione?
The IUPAC name of 3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione (CID 144782382) is 3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione.
What is the SMILES notation for 3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione?
The canonical SMILES for 3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione is C=Cn1c2c([nH]c1=S)C=CC(C)(C)C=C2.
What is the InChIKey of 3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione?
The InChIKey is PGFMERRWHIXPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-4-14-10-6-8-12(2,3)7-5-9(10)13-11(14)15/h4-8H,1H2,2-3H3,(H,13,15).
What are the key properties of 3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione?
3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione has a molecular weight of 218.32 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione is sourced from PubChem (CID 144782382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).