4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole

C4H8N2S — CID 45039907

IUPAC4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole
SMILES[2H]C1([2H])N=C(SC)NC1([2H])[2H]
InChIInChI=1S/C4H8N2S/c1-7-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)/i2D2,3D2
InChIKeyMTIMDGQILFWMJI-RRVWJQJTSA-N
MW120.21 g/mol
LogP0.31
Rot. Bonds

About 4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole

4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole (PubChem CID 45039907) has the molecular formula C4H8N2S and a molecular weight of 120.21 g/mol. Its IUPAC name is 4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole.

Molecular Properties

Compound Name4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole
PubChem CID45039907
Molecular FormulaC4H8N2S
Molecular Weight120.21 g/mol
Exact Mass120.07
IUPAC Name4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole
SMILES[2H]C1([2H])N=C(SC)NC1([2H])[2H]
InChIInChI=1S/C4H8N2S/c1-7-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)/i2D2,3D2
InChIKeyMTIMDGQILFWMJI-RRVWJQJTSA-N
XLogP0.31
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.21
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole?
The IUPAC name of 4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole (CID 45039907) is 4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole.
What is the SMILES notation for 4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole?
The canonical SMILES for 4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole is [2H]C1([2H])N=C(SC)NC1([2H])[2H].
What is the InChIKey of 4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole?
The InChIKey is MTIMDGQILFWMJI-RRVWJQJTSA-N. The full InChI is InChI=1S/C4H8N2S/c1-7-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)/i2D2,3D2.
What are the key properties of 4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole?
4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole has a molecular weight of 120.21 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetradeuterio-2-methylsulfanyl-1H-imidazole is sourced from PubChem (CID 45039907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).