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

C11H14N2S — CID 123357282

IUPAC3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione
SMILESCn1c2c([nH]c1=S)C=CC(C)(C)C=C2
InChIInChI=1S/C11H14N2S/c1-11(2)6-4-8-9(5-7-11)13(3)10(14)12-8/h4-7H,1-3H3,(H,12,14)
InChIKeyBZLPJKZRYNLCRM-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.15
Rot. Bonds

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

3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione (PubChem CID 123357282) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione.

Molecular Properties

Compound Name3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione
PubChem CID123357282
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione
SMILESCn1c2c([nH]c1=S)C=CC(C)(C)C=C2
InChIInChI=1S/C11H14N2S/c1-11(2)6-4-8-9(5-7-11)13(3)10(14)12-8/h4-7H,1-3H3,(H,12,14)
InChIKeyBZLPJKZRYNLCRM-UHFFFAOYSA-N
XLogP3.15
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.15
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

3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione
CID 54158814
3-Methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione
CID 123902837
6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione
CID 142357795
5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione
CID 144782363
3-ethenyl-6,6-dimethyl-1H-cyclohepta[d]imidazole-2-thione
CID 144782382
6,6-dimethyl-2,3-dihydro-1H-cyclohepta[d]imidazole
CID 144801663
3,6,6-Trimethyl-1,2-dihydrocyclohepta[d]imidazole
CID 163632319
4-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-1,3-dihydroimidazole-2-thione
CID 142213206

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione?
The IUPAC name of 3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione (CID 123357282) is 3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione.
What is the SMILES notation for 3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione?
The canonical SMILES for 3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione is Cn1c2c([nH]c1=S)C=CC(C)(C)C=C2.
What is the InChIKey of 3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione?
The InChIKey is BZLPJKZRYNLCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-11(2)6-4-8-9(5-7-11)13(3)10(14)12-8/h4-7H,1-3H3,(H,12,14).
What are the key properties of 3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione?
3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione has a molecular weight of 206.31 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-1H-cyclohepta[d]imidazole-2-thione is sourced from PubChem (CID 123357282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).