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

C10H16N2OS — CID 81336320

IUPAC5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
SMILESCc1cn(CC2CCCCO2)c(=S)[nH]1
InChIInChI=1S/C10H16N2OS/c1-8-6-12(10(14)11-8)7-9-4-2-3-5-13-9/h6,9H,2-5,7H2,1H3,(H,11,14)
InChIKeyASWSPHLZLBOYQK-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.42
Rot. Bonds2

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

5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione (PubChem CID 81336320) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
PubChem CID81336320
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
SMILESCc1cn(CC2CCCCO2)c(=S)[nH]1
InChIInChI=1S/C10H16N2OS/c1-8-6-12(10(14)11-8)7-9-4-2-3-5-13-9/h6,9H,2-5,7H2,1H3,(H,11,14)
InChIKeyASWSPHLZLBOYQK-UHFFFAOYSA-N
XLogP2.42
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
CID 61609519
3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863558
4-(hydroxymethyl)-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
CID 66148440
4-ethyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
CID 81334606
5-methyl-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione
CID 81334926
5-methyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81335022
5-methyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81335150
5-methyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione
CID 81335363
5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione
CID 81335392
3-(1-methoxypentan-2-yl)-5-methyl-1H-imidazole-2-thione
CID 81335512
3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione
CID 81335807
3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione
CID 81335808

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione (CID 81336320) is 5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione is Cc1cn(CC2CCCCO2)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is ASWSPHLZLBOYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-8-6-12(10(14)11-8)7-9-4-2-3-5-13-9/h6,9H,2-5,7H2,1H3,(H,11,14).
What are the key properties of 5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione?
5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 212.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81336320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).