3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione

C9H14N2O2S — CID 81335259

IUPAC3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(CC2COCCO2)c(=S)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-7-4-11(9(14)10-7)5-8-6-12-2-3-13-8/h4,8H,2-3,5-6H2,1H3,(H,10,14)
InChIKeyRDYOVHXTLGCXNA-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.27
Rot. Bonds2

About 3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione

3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione (PubChem CID 81335259) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione
PubChem CID81335259
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(CC2COCCO2)c(=S)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-7-4-11(9(14)10-7)5-8-6-12-2-3-13-8/h4,8H,2-3,5-6H2,1H3,(H,10,14)
InChIKeyRDYOVHXTLGCXNA-UHFFFAOYSA-N
XLogP1.27
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 61023163
CID 61023163
CID 64864717
CID 64864717
CID 66148436
CID 66148436
CID 81334926
CID 81334926
CID 81335416
CID 81335416
CID 81335530
CID 81335530
CID 81335531
CID 81335531
CID 81335852
CID 81335852
CID 81335964
CID 81335964
CID 102699905
CID 102699905
CID 104764382
CID 104764382
CID 105676531
CID 105676531

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione (CID 81335259) is 3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione is Cc1cn(CC2COCCO2)c(=S)[nH]1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is RDYOVHXTLGCXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-7-4-11(9(14)10-7)5-8-6-12-2-3-13-8/h4,8H,2-3,5-6H2,1H3,(H,10,14).
What are the key properties of 3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione?
3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 214.29 g/mol, XLogP of 1.27, 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)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).