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

C7H8N4OS — CID 106407585

IUPAC4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1Cc1ncon1
InChIInChI=1S/C7H8N4OS/c1-5-2-8-7(13)11(5)3-6-9-4-12-10-6/h2,4H,3H2,1H3,(H,8,13)
InChIKeyYIHFSGOIWIMKFA-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.29
Rot. Bonds2

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

4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione (PubChem CID 106407585) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
PubChem CID106407585
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1Cc1ncon1
InChIInChI=1S/C7H8N4OS/c1-5-2-8-7(13)11(5)3-6-9-4-12-10-6/h2,4H,3H2,1H3,(H,8,13)
InChIKeyYIHFSGOIWIMKFA-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 ≤ 500196.23
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 4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione (CID 106407585) is 4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1Cc1ncon1.
What is the InChIKey of 4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is YIHFSGOIWIMKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-5-2-8-7(13)11(5)3-6-9-4-12-10-6/h2,4H,3H2,1H3,(H,8,13).
What are the key properties of 4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 196.23 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 4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 106407585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).