5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione

C7H8N4OS — CID 106407592

IUPAC5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
SMILESCc1cn(Cc2ncon2)c(=S)[nH]1
InChIInChI=1S/C7H8N4OS/c1-5-2-11(7(13)9-5)3-6-8-4-12-10-6/h2,4H,3H2,1H3,(H,9,13)
InChIKeyLTNPIQVLUYSWBO-UHFFFAOYSA-N
MW196.24 g/mol
LogP1.29
Rot. Bonds2

About 5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione

5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione (PubChem CID 106407592) has the molecular formula C7H8N4OS and a molecular weight of 196.24 g/mol. Its IUPAC name is 5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
PubChem CID106407592
Molecular FormulaC7H8N4OS
Molecular Weight196.24 g/mol
Exact Mass196.04
IUPAC Name5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
SMILESCc1cn(Cc2ncon2)c(=S)[nH]1
InChIInChI=1S/C7H8N4OS/c1-5-2-11(7(13)9-5)3-6-8-4-12-10-6/h2,4H,3H2,1H3,(H,9,13)
InChIKeyLTNPIQVLUYSWBO-UHFFFAOYSA-N
XLogP1.29
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione (CID 106407592) is 5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione is Cc1cn(Cc2ncon2)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is LTNPIQVLUYSWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-5-2-11(7(13)9-5)3-6-8-4-12-10-6/h2,4H,3H2,1H3,(H,9,13).
What are the key properties of 5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 196.24 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 106407592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).