3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione

C10H16N2O2S — CID 81335531

IUPAC3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC1COCCO1
InChIInChI=1S/C10H16N2O2S/c1-2-8-5-11-10(15)12(8)6-9-7-13-3-4-14-9/h5,9H,2-4,6-7H2,1H3,(H,11,15)
InChIKeyOTPRZCUFHCAKNF-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.52
Rot. Bonds3

About 3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione

3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione (PubChem CID 81335531) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione
PubChem CID81335531
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC1COCCO1
InChIInChI=1S/C10H16N2O2S/c1-2-8-5-11-10(15)12(8)6-9-7-13-3-4-14-9/h5,9H,2-4,6-7H2,1H3,(H,11,15)
InChIKeyOTPRZCUFHCAKNF-UHFFFAOYSA-N
XLogP1.52
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione (CID 81335531) is 3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CC1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione?
The InChIKey is OTPRZCUFHCAKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-2-8-5-11-10(15)12(8)6-9-7-13-3-4-14-9/h5,9H,2-4,6-7H2,1H3,(H,11,15).
What are the key properties of 3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione?
3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione has a molecular weight of 228.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).