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

C8H12N2O2S — CID 61023163

IUPAC3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CC1COCCO1
InChIInChI=1S/C8H12N2O2S/c13-8-9-1-2-10(8)5-7-6-11-3-4-12-7/h1-2,7H,3-6H2,(H,9,13)
InChIKeyCMVUUOVKAGHSRP-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.96
Rot. Bonds2

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

3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione (PubChem CID 61023163) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione
PubChem CID61023163
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CC1COCCO1
InChIInChI=1S/C8H12N2O2S/c13-8-9-1-2-10(8)5-7-6-11-3-4-12-7/h1-2,7H,3-6H2,(H,9,13)
InChIKeyCMVUUOVKAGHSRP-UHFFFAOYSA-N
XLogP0.96
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.96
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)-1H-imidazole-2-thione?
The IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione (CID 61023163) is 3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione is S=c1[nH]ccn1CC1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is CMVUUOVKAGHSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c13-8-9-1-2-10(8)5-7-6-11-3-4-12-7/h1-2,7H,3-6H2,(H,9,13).
What are the key properties of 3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione?
3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 200.26 g/mol, XLogP of 0.96, 2 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)-1H-imidazole-2-thione is sourced from PubChem (CID 61023163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).