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

C9H10N2S — CID 142357795

IUPAC6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione
SMILESCC1C=Cc2[nH]c(=S)[nH]c2C=C1
InChIInChI=1S/C9H10N2S/c1-6-2-4-7-8(5-3-6)11-9(12)10-7/h2-6H,1H3,(H2,10,11,12)
InChIKeyCYATWVDCKGGCQL-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.75
Rot. Bonds

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

6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione (PubChem CID 142357795) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione.

Molecular Properties

Compound Name6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione
PubChem CID142357795
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione
SMILESCC1C=Cc2[nH]c(=S)[nH]c2C=C1
InChIInChI=1S/C9H10N2S/c1-6-2-4-7-8(5-3-6)11-9(12)10-7/h2-6H,1H3,(H2,10,11,12)
InChIKeyCYATWVDCKGGCQL-UHFFFAOYSA-N
XLogP2.75
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione?
The IUPAC name of 6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione (CID 142357795) is 6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione.
What is the SMILES notation for 6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione?
The canonical SMILES for 6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione is CC1C=Cc2[nH]c(=S)[nH]c2C=C1.
What is the InChIKey of 6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione?
The InChIKey is CYATWVDCKGGCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-6-2-4-7-8(5-3-6)11-9(12)10-7/h2-6H,1H3,(H2,10,11,12).
What are the key properties of 6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione?
6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione has a molecular weight of 178.26 g/mol, XLogP of 2.75, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione is sourced from PubChem (CID 142357795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).