3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione

C10H16N2OS — CID 83028263

IUPAC3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione
SMILESCC1(C)CC(n2cc[nH]c2=S)CCO1
InChIInChI=1S/C10H16N2OS/c1-10(2)7-8(3-6-13-10)12-5-4-11-9(12)14/h4-5,8H,3,6-7H2,1-2H3,(H,11,14)
InChIKeyURIWXZPPQHANJV-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.68
Rot. Bonds1

About 3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione

3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione (PubChem CID 83028263) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione
PubChem CID83028263
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione
SMILESCC1(C)CC(n2cc[nH]c2=S)CCO1
InChIInChI=1S/C10H16N2OS/c1-10(2)7-8(3-6-13-10)12-5-4-11-9(12)14/h4-5,8H,3,6-7H2,1-2H3,(H,11,14)
InChIKeyURIWXZPPQHANJV-UHFFFAOYSA-N
XLogP2.68
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.68
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-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione (CID 83028263) is 3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione is CC1(C)CC(n2cc[nH]c2=S)CCO1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione?
The InChIKey is URIWXZPPQHANJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-10(2)7-8(3-6-13-10)12-5-4-11-9(12)14/h4-5,8H,3,6-7H2,1-2H3,(H,11,14).
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione?
3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione has a molecular weight of 212.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 83028263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).