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

C9H14N2OS — CID 81335392

IUPAC5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione
SMILESCc1cn(C2CCCOC2)c(=S)[nH]1
InChIInChI=1S/C9H14N2OS/c1-7-5-11(9(13)10-7)8-3-2-4-12-6-8/h5,8H,2-4,6H2,1H3,(H,10,13)
InChIKeyHSCNGNNPEHOFQY-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.21
Rot. Bonds1

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

5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione (PubChem CID 81335392) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione
PubChem CID81335392
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione
SMILESCc1cn(C2CCCOC2)c(=S)[nH]1
InChIInChI=1S/C9H14N2OS/c1-7-5-11(9(13)10-7)8-3-2-4-12-6-8/h5,8H,2-4,6H2,1H3,(H,10,13)
InChIKeyHSCNGNNPEHOFQY-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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-3-yl)-1H-imidazole-2-thione
CID 63363783
3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64865699
4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione
CID 66147201
3-(1-methoxypropan-2-yl)-5-methyl-1H-imidazole-2-thione
CID 81334895
3-(2-butoxyethyl)-5-methyl-1H-imidazole-2-thione
CID 81334914
3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione
CID 81334990
5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
CID 81335281
4-tert-butyl-3-(oxan-3-yl)-1H-imidazole-2-thione
CID 81335457
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
4-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione
CID 81335574
4-ethyl-3-(oxan-3-yl)-1H-imidazole-2-thione
CID 81335575

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione (CID 81335392) is 5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione is Cc1cn(C2CCCOC2)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione?
The InChIKey is HSCNGNNPEHOFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7-5-11(9(13)10-7)8-3-2-4-12-6-8/h5,8H,2-4,6H2,1H3,(H,10,13).
What are the key properties of 5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione?
5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione has a molecular weight of 198.29 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).