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

C11H18N2OS — CID 64863185

IUPAC3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1CCOC1
InChIInChI=1S/C11H18N2OS/c1-8(2)10-5-12-11(15)13(10)6-9-3-4-14-7-9/h5,8-9H,3-4,6-7H2,1-2H3,(H,12,15)
InChIKeyNOOGICFLLYTPJL-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.71
Rot. Bonds3

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

3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863185) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863185
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1CCOC1
InChIInChI=1S/C11H18N2OS/c1-8(2)10-5-12-11(15)13(10)6-9-3-4-14-7-9/h5,8-9H,3-4,6-7H2,1-2H3,(H,12,15)
InChIKeyNOOGICFLLYTPJL-UHFFFAOYSA-N
XLogP2.71
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64863185) is 3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CC1CCOC1.
What is the InChIKey of 3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is NOOGICFLLYTPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-8(2)10-5-12-11(15)13(10)6-9-3-4-14-7-9/h5,8-9H,3-4,6-7H2,1-2H3,(H,12,15).
What are the key properties of 3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 226.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).