5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione

C9H14N2OS — CID 81334566

IUPAC5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione
SMILESCc1cn(CC2CCOC2)c(=S)[nH]1
InChIInChI=1S/C9H14N2OS/c1-7-4-11(9(13)10-7)5-8-2-3-12-6-8/h4,8H,2-3,5-6H2,1H3,(H,10,13)
InChIKeyBDOQPKUCAYEGIB-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.89
Rot. Bonds2

About 5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione

5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione (PubChem CID 81334566) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione
PubChem CID81334566
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione
SMILESCc1cn(CC2CCOC2)c(=S)[nH]1
InChIInChI=1S/C9H14N2OS/c1-7-4-11(9(13)10-7)5-8-2-3-12-6-8/h4,8H,2-3,5-6H2,1H3,(H,10,13)
InChIKeyBDOQPKUCAYEGIB-UHFFFAOYSA-N
XLogP1.89
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(oxolan-3-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione (CID 81334566) is 5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione is Cc1cn(CC2CCOC2)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is BDOQPKUCAYEGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7-4-11(9(13)10-7)5-8-2-3-12-6-8/h4,8H,2-3,5-6H2,1H3,(H,10,13).
What are the key properties of 5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione?
5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 198.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).