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

C11H18N2OS — CID 64865699

IUPAC3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1CCCOC1
InChIInChI=1S/C11H18N2OS/c1-8(2)10-6-12-11(15)13(10)9-4-3-5-14-7-9/h6,8-9H,3-5,7H2,1-2H3,(H,12,15)
InChIKeyCGMILXWMLJTDGS-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.02
Rot. Bonds2

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

3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64865699) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64865699
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1CCCOC1
InChIInChI=1S/C11H18N2OS/c1-8(2)10-6-12-11(15)13(10)9-4-3-5-14-7-9/h6,8-9H,3-5,7H2,1-2H3,(H,12,15)
InChIKeyCGMILXWMLJTDGS-UHFFFAOYSA-N
XLogP3.02
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.02
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

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-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862994
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-(2-cyclopentyloxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863189
3-(2-cyclohexyloxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863376
3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863558
3-(2-ethoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863740
3-(oxan-4-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863741
3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864320

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64865699) is 3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C1CCCOC1.
What is the InChIKey of 3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is CGMILXWMLJTDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-8(2)10-6-12-11(15)13(10)9-4-3-5-14-7-9/h6,8-9H,3-5,7H2,1-2H3,(H,12,15).
What are the key properties of 3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 226.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64865699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).