Ethanethiol, 2-((4-(2,4-dioxo-5,5-diphenylimidazol-3-yl)butyl)amino)-, hydrogen sulfate (ester)
Basic information
- CAS
39031-41-9- Standard SMILES
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCNCCSS(=O)(=O)O- InChIKey
AHJKWEGRFSHCRN-UHFFFAOYSA-N- Molecular formula
- C21H25N3O5S2
- Average molar mass
- 463.6 g/mol
- Monoisotopic mass
- 463.12356325
Names & identifiers
- Preferred name
- Ethanethiol, 2-((4-(2,4-dioxo-5,5-diphenylimidazol-3-yl)butyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 2,5-dioxo-4,4-diphenyl-1-[4-(2-sulfosulfanylethylamino)butyl]imidazolidine
- English name
- Thiosulfuric acid hydrogen S-[2-[[4-(4,4-diphenyl-2,5-dioxo-1-imidazolidinyl)butyl]amino]ethyl] ester
- Molecular formula
- C21H25N3O5S2
- Molecular weight
- 463.57
Names & synonyms
BRN 072827639031-41-9Ethanethiol, 2-((4-(2,4-dioxo-5,5-diphenylimidazol-3-yl)butyl)amino)-, hydrogen sulfate (ester)RefChem:340283DTXSID90959871S-(2-{[4-(2-Hydroxy-5-oxo-4,4-diphenyl-4,5-dihydro-1H-imidazol-1-yl)butyl]amino}ethyl) hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[[4-(4,4-diphenyl-2,5-dioxo-1-imidazolidinyl)butyl]amino]ethyl] ester
Database identifiers
- CAS
39031-41-9- PubChem CID
- 217624
- DTXSID
DTXSID90959871- Nikkaji
- J49.742H
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 695
Physicochemical properties
- Density
- 1.361 · 1.361±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.164 · 7.164±0.70(predicted)
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Compound notes
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