3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione

C12H12N2O2S — CID 81334546

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(-c2ccc3c(c2)OCCO3)c(=S)[nH]1
InChIInChI=1S/C12H12N2O2S/c1-8-7-14(12(17)13-8)9-2-3-10-11(6-9)16-5-4-15-10/h2-3,6-7H,4-5H2,1H3,(H,13,17)
InChIKeyZFJHXIRCPVFAKV-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.61
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione (PubChem CID 81334546) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione
PubChem CID81334546
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(-c2ccc3c(c2)OCCO3)c(=S)[nH]1
InChIInChI=1S/C12H12N2O2S/c1-8-7-14(12(17)13-8)9-2-3-10-11(6-9)16-5-4-15-10/h2-3,6-7H,4-5H2,1H3,(H,13,17)
InChIKeyZFJHXIRCPVFAKV-UHFFFAOYSA-N
XLogP2.61
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.61
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

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79273431
3-(3-bromo-4-chlorophenyl)-5-methyl-1H-imidazole-2-thione
CID 81335867
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
CID 42647847
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimidazol-4-yl]methanamine
CID 82294718
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione
CID 25220176
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbaldehyde
CID 88927692
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5140117
3-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazole
CID 63384779
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 42648283
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64856283
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine
CID 110363942
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione (CID 81334546) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione is Cc1cn(-c2ccc3c(c2)OCCO3)c(=S)[nH]1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is ZFJHXIRCPVFAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-7-14(12(17)13-8)9-2-3-10-11(6-9)16-5-4-15-10/h2-3,6-7H,4-5H2,1H3,(H,13,17).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 248.31 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81334546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).