Acetamide, 2-((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-
Basic information
- CAS
77952-74-0- Standard SMILES
Cc1nc([N+](=O)[O-])c(SCC(N)=O)n1Cc1ccccc1- InChIKey
LCKFZDKHJUUFKH-UHFFFAOYSA-N- Molecular formula
- C13H14N4O3S
- Average molar mass
- 306.34 g/mol
- Monoisotopic mass
- 306.07866149
Names & identifiers
- Preferred name
- Acetamide, 2-((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-
- IUPAC
- 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetamide
- English name
- 2-({1-benzyl-4-nitro-2-methyl-1H-imidazol-5-yl}sulfanyl)acetamide
- Molecular formula
- C13H14N4O3S
- Molecular weight
- 306.34
Names & synonyms
77952-74-0BRN 5119255ACETAMIDE, 2-((1-BENZYL-2-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO)-2-((1-Benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)acetamideDTXSID50228616RefChem:314321DTXCID001511072-[(1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]acetamide2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetamideOprea1_350072Oprea1_511935MLS000765872
Show more names
Acetamide, 2-[[2-methyl-4-nitro-1-(phenylmethyl)-1H-imidazol-5-yl]thio]-
CHEMBL1610648HMS2700H192-({1-benzyl-4-nitro-2-methyl-1H-imidazol-5-yl}sulfanyl)acetamideSTL323965AKOS000506437NCGC00245057-01SMR000278978ST50000986
Database identifiers
- CAS
77952-74-0- PubChem CID
- 53855
- DTXSID
DTXSID50228616- ChEMBL
CHEMBL1610648- Nikkaji
- J72.517J
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 384
Experimental & physicochemical properties
Solubility>46 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 170 · 170-171 °C(Solv: methanol (67-56-1); water (7732-18-5))
- Boiling point
- 558.7 · 558.7±50.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 15.25 · 15.25±0.40(Predicted)
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Compound notes
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