3-(trideuteriomethyl)-1H-imidazole-2-thione

C4H6N2S — CID 42641318

IUPAC3-(trideuteriomethyl)-1H-imidazole-2-thione
SMILES[2H]C([2H])([2H])n1cc[nH]c1=S
InChIInChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)/i1D3
InChIKeyPMRYVIKBURPHAH-FIBGUPNXSA-N
MW117.19 g/mol
LogP1.08
Rot. Bonds1

About 3-(trideuteriomethyl)-1H-imidazole-2-thione

3-(trideuteriomethyl)-1H-imidazole-2-thione (PubChem CID 42641318) has the molecular formula C4H6N2S and a molecular weight of 117.19 g/mol. Its IUPAC name is 3-(trideuteriomethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(trideuteriomethyl)-1H-imidazole-2-thione
PubChem CID42641318
Molecular FormulaC4H6N2S
Molecular Weight117.19 g/mol
Exact Mass117.04
IUPAC Name3-(trideuteriomethyl)-1H-imidazole-2-thione
SMILES[2H]C([2H])([2H])n1cc[nH]c1=S
InChIInChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)/i1D3
InChIKeyPMRYVIKBURPHAH-FIBGUPNXSA-N
XLogP1.08
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.19
LogP ≤ 51.08
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 3-(trideuteriomethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(trideuteriomethyl)-1H-imidazole-2-thione (CID 42641318) is 3-(trideuteriomethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(trideuteriomethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(trideuteriomethyl)-1H-imidazole-2-thione is [2H]C([2H])([2H])n1cc[nH]c1=S.
What is the InChIKey of 3-(trideuteriomethyl)-1H-imidazole-2-thione?
The InChIKey is PMRYVIKBURPHAH-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)/i1D3.
What are the key properties of 3-(trideuteriomethyl)-1H-imidazole-2-thione?
3-(trideuteriomethyl)-1H-imidazole-2-thione has a molecular weight of 117.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trideuteriomethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 42641318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).