3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione

C10H16N2OS — CID 80713445

IUPAC3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1CCOC1
InChIInChI=1S/C10H16N2OS/c1-7(2)9-5-11-10(14)12(9)8-3-4-13-6-8/h5,7-8H,3-4,6H2,1-2H3,(H,11,14)
InChIKeyALVNZFIJOTVULO-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.63
Rot. Bonds2

About 3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione

3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 80713445) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID80713445
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1CCOC1
InChIInChI=1S/C10H16N2OS/c1-7(2)9-5-11-10(14)12(9)8-3-4-13-6-8/h5,7-8H,3-4,6H2,1-2H3,(H,11,14)
InChIKeyALVNZFIJOTVULO-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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-tert-butyl-1-(2-methoxyethyl)-1H-imidazole-2-thiol
CID 12519159
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 64863377
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 105905340
1-(2-methoxyethyl)-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519162
3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862789
3-(2-butoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862790
3-(oxolan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863155
3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863162
3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863185
3-(2-cyclopentyloxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863189
3-(3-methoxy-2-methylpropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863371
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863562

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione (CID 80713445) is 3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C1CCOC1.
What is the InChIKey of 3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is ALVNZFIJOTVULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-7(2)9-5-11-10(14)12(9)8-3-4-13-6-8/h5,7-8H,3-4,6H2,1-2H3,(H,11,14).
What are the key properties of 3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 212.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 80713445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).