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

C8H12N2OS — CID 81335281

IUPAC5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
SMILESCc1cn(C2CCOC2)c(=S)[nH]1
InChIInChI=1S/C8H12N2OS/c1-6-4-10(8(12)9-6)7-2-3-11-5-7/h4,7H,2-3,5H2,1H3,(H,9,12)
InChIKeyZXYSDMGXSVIBHG-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.82
Rot. Bonds1

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

5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione (PubChem CID 81335281) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
PubChem CID81335281
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
SMILESCc1cn(C2CCOC2)c(=S)[nH]1
InChIInChI=1S/C8H12N2OS/c1-6-4-10(8(12)9-6)7-2-3-11-5-7/h4,7H,2-3,5H2,1H3,(H,9,12)
InChIKeyZXYSDMGXSVIBHG-UHFFFAOYSA-N
XLogP1.82
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.82
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

5-(ethoxymethyl)-3-propan-2-yl-1H-imidazole-2-thione
CID 137382716
3-(oxolan-3-yl)-1H-imidazole-2-thione
CID 80713192
3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 80713445
5-methyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione
CID 81334566
3-(2-butoxyethyl)-4-methyl-1H-imidazole-2-thione
CID 81334724
3-(1-methoxybutan-2-yl)-4-methyl-1H-imidazole-2-thione
CID 81334751
3-(1-ethoxypropan-2-yl)-4-methyl-1H-imidazole-2-thione
CID 81334841
3-(1-methoxypropan-2-yl)-5-methyl-1H-imidazole-2-thione
CID 81334895
5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione
CID 81334913
3-(2-butoxyethyl)-5-methyl-1H-imidazole-2-thione
CID 81334914
4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
CID 81335006
4-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
CID 81335007

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione (CID 81335281) is 5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione is Cc1cn(C2CCOC2)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione?
The InChIKey is ZXYSDMGXSVIBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-6-4-10(8(12)9-6)7-2-3-11-5-7/h4,7H,2-3,5H2,1H3,(H,9,12).
What are the key properties of 5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione?
5-methyl-3-(oxolan-3-yl)-1H-imidazole-2-thione has a molecular weight of 184.26 g/mol, XLogP of 1.82, 1 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-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).