1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione

C12H12N2O2S — CID 107972623

IUPAC1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2cn(C)cn2)s1
InChIInChI=1S/C12H12N2O2S/c1-8-3-4-12(17-8)11(16)5-10(15)9-6-14(2)7-13-9/h3-4,6-7H,5H2,1-2H3
InChIKeyLUJTYQARBMKQRD-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.25
Rot. Bonds4

About 1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione

1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione (PubChem CID 107972623) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione
PubChem CID107972623
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2cn(C)cn2)s1
InChIInChI=1S/C12H12N2O2S/c1-8-3-4-12(17-8)11(16)5-10(15)9-6-14(2)7-13-9/h3-4,6-7H,5H2,1-2H3
InChIKeyLUJTYQARBMKQRD-UHFFFAOYSA-N
XLogP2.25
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
CID 107972662
1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
CID 107972606
1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105111587
2-(1-benzothiophen-3-yl)-1-(1-methylimidazol-4-yl)ethanone
CID 114023138
1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 102801743
N-[(5-tert-butylthiophen-2-yl)methyl]-1-methylimidazole-4-carboxamide
CID 166250263
2-(furan-2-yl)-1-(1-methylimidazol-4-yl)ethanone
CID 107977307
4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione
CID 62111836
1-(5-methylthiophen-2-yl)octane-1,3-dione
CID 43138829
4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one
CID 107977511
1-methyl-N'-(2-thiophen-3-ylacetyl)imidazole-4-carbohydrazide
CID 166186714
1-(5-methylthiophen-2-yl)-2-quinolin-4-ylethanone
CID 114979736

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione?
The IUPAC name of 1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione (CID 107972623) is 1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione?
The canonical SMILES for 1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione is Cc1ccc(C(=O)CC(=O)c2cn(C)cn2)s1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione?
The InChIKey is LUJTYQARBMKQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-3-4-12(17-8)11(16)5-10(15)9-6-14(2)7-13-9/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione?
1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione has a molecular weight of 248.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione is sourced from PubChem (CID 107972623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).