2-Aminomethyl-4-isopropyl-1-methyl-5-(3-nitrophenylthio)-1H-imidazole
Basic information
- CAS
178979-58-3- Standard SMILES
CC(C)c1nc(CN)n(C)c1Sc1cccc([N+](=O)[O-])c1- InChIKey
RJBWLAYXKGGABF-UHFFFAOYSA-N- Molecular formula
- C14H18N4O2S
- Average molar mass
- 306.39 g/mol
- Monoisotopic mass
- 306.115047
Names & identifiers
- Preferred name
- 2-Aminomethyl-4-isopropyl-1-methyl-5-(3-nitrophenylthio)-1H-imidazole
- IUPAC
- [1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanamine
Names & synonyms
178979-58-32-Aminomethyl-4-isopropyl-1-methyl-5-(3-nitrophenylthio)-1H-imidazoleSCHEMBL6956933DTXSID70170668[4-isopropyl-1-methyl-5-(3-nitrophenyl)sulfanyl-imidazol-2-yl]methanamine1-{1-Methyl-5-[(3-nitrophenyl)sulfanyl]-4-(propan-2-yl)-1H-imidazol-2-yl}methanamine
Database identifiers
- CAS
178979-58-3- PubChem CID
- 473976
- DTXSID
DTXSID70170668
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 363
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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