7-chloro-5-(3,4-dimethoxyphenyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-thione
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Basic information
- CAS
115103-03-2- Standard SMILES
COc1ccc(C2=NCC(=S)Nc3ccc(Cl)cc32)cc1OC- InChIKey
FULCRJVUCCEHHK-UHFFFAOYSA-N- Molecular formula
- C17H15ClN2O2S
- Average molar mass
- 346.8 g/mol
- Monoisotopic mass
- 346.0542766
Names & identifiers
- Preferred name
- 7-chloro-5-(3,4-dimethoxyphenyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-thione
- IUPAC
- 7-chloro-5-(3,4-dimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
- English name
- 7-chloro-5-(3,4-dimethoxyphenyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-thione
- Molecular formula
- C17H15ClN2O2S
- Molecular weight
- 346.8312
Names & synonyms
7-chloro-5-(3,4-dimethoxyphenyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-thioneOprea1_624410MLS001179007CHEMBL1874068HMS2779H097-chloro-5-(3,4-dimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thioneSMR000475898AE-641/11701002
Database identifiers
- CAS
115103-03-2- PubChem CID
- 826962
- ChEMBL
CHEMBL1874068
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 74.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 474
Experimental & physicochemical properties
Solubility<0.4 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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