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Basic information
- Standard SMILES
CC1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=S- InChIKey
RAULBGNGEPBWOW-UHFFFAOYSA-N- Molecular formula
- C16H12ClN3O2S
- Average molar mass
- 345.8 g/mol
- Monoisotopic mass
- 345.0338755
Names & identifiers
- Preferred name
- (+)-5-(o-chlorophenyl)-1,3-dihydro-3-methyl-7-nitro-2H-1,4-benzodiazepin-2-thione
- IUPAC
- 5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
Names & synonyms
CHEMBL440400SCHEMBL11169561RAULBGNGEPBWOW-UHFFFAOYSA-N(+)-5-(o-chlorophenyl)-1,3-dihydro-3-methyl-7-nitro-2H-1,4-benzodiazepin-2-thione
Database identifiers
- PubChem CID
- 20494331
- ChEMBL
CHEMBL440400
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 522
Related reactions
2 records
Compound notes
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