Basic information
- CAS
155273-01-1- Standard SMILES
CNCCC(Oc1ccccc1SC)c1ccccc1- InChIKey
NDVZIUGCCMZHLG-UHFFFAOYSA-N- Molecular formula
- C17H21NOS
- Average molar mass
- 287.4 g/mol
- Monoisotopic mass
- 287.13438547
Overview
norepinephrine inhibitor; an analog of nisoxetine; (R)-enantionmer is significantly more potent than (S)-enantiomer
Names & identifiers
- Preferred name
- Thionisoxetine
- IUPAC
- N-methyl-3-(2-methylsulfanylphenoxy)-3-phenylpropan-1-amine
- English name
- THIOTOMOXETINE
- Molecular formula
- C17H21NOS
- Molecular weight
- 287.42
Names & synonyms
Thionisoxetine155273-01-125Z4P2982KLY368975Benzenepropanamine, N-methyl-gamma-(2-(methylthio)phenoxy)-3-ortho-thiomethylphenoxy-N-methyl-3-phenylpropylamineRefChem:189587LY-368975, (A+-)-(S)-thionisoxetineUNII-25Z4P2982KN-methyl-3-(2-methylsulfanylphenoxy)-3-phenylpropan-1-amineTHIOTOMOXETINE
Show more names
Benzenepropanamine, N-methyl-γ-[2-(methylthio)phenoxy]-N-methyl-3-(2-(methylthio)phenoxy)-3-phenylpropan-1-amine(WXG00978)
orb2815151SCHEMBL5553626DTXSID90935175T202559LY-368975, (+/-)-Q27254014N-Methyl-3-(2-(methylthio)phenoxy)-3-phenylpropan-1-amineN-Methyl-3-[2-(methylsulfanyl)phenoxy]-3-phenylpropan-1-amine
Database identifiers
- CAS
155273-01-1- PubChem CID
- 3081925
- DTXSID
DTXSID90935175- UNII
- 25Z4P2982K
- Nikkaji
- J1.768.473F
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Boiling point
- 434.3 · 434.3±45.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- pka
- 10.15 · 10.15±0.10(Predicted)
- FDA UNII
- 25 Z4P2982K · 25Z4P2982K
Chemistry & industry
Suppliers4 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
药明览博(武汉)化学科技有限公司022-59987777 13552403979 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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