5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione

C9H14N2OS — CID 82728990

IUPAC5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione
SMILESCc1cn(C2CCOC2C)c(=S)[nH]1
InChIInChI=1S/C9H14N2OS/c1-6-5-11(9(13)10-6)8-3-4-12-7(8)2/h5,7-8H,3-4H2,1-2H3,(H,10,13)
InChIKeyOZJKARYCSHANEH-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.20
Rot. Bonds1

About 5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione

5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione (PubChem CID 82728990) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione
PubChem CID82728990
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione
SMILESCc1cn(C2CCOC2C)c(=S)[nH]1
InChIInChI=1S/C9H14N2OS/c1-6-5-11(9(13)10-6)8-3-4-12-7(8)2/h5,7-8H,3-4H2,1-2H3,(H,10,13)
InChIKeyOZJKARYCSHANEH-UHFFFAOYSA-N
XLogP2.20
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.20
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

4-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
CID 81335007
5-methyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81335022
4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
CID 81335125
5-methyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81335150
5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
CID 81335281
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-methoxybutan-2-yl)-5-methyl-1H-imidazole-2-thione
CID 81335511
3-(1-methoxypentan-2-yl)-5-methyl-1H-imidazole-2-thione
CID 81335512
3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione
CID 81335577
3-(2-cyclopentyloxyethyl)-4-ethyl-1H-imidazole-2-thione
CID 81335689
3-(2-methoxycyclopentyl)-5-methyl-1H-imidazole-2-thione
CID 81335854

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione (CID 82728990) is 5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione is Cc1cn(C2CCOC2C)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione?
The InChIKey is OZJKARYCSHANEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-6-5-11(9(13)10-6)8-3-4-12-7(8)2/h5,7-8H,3-4H2,1-2H3,(H,10,13).
What are the key properties of 5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione?
5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione has a molecular weight of 198.29 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 82728990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).