Basic information
- CAS
116854-92-3- Standard SMILES
Cc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)NNc2nc3ccccc3s2)cc1C- InChIKey
XZVDZQUGXAZAQM-UHFFFAOYSA-N- Molecular formula
- C22H21N5O2S3
- Average molar mass
- 483.6 g/mol
- Monoisotopic mass
- 483.08573845
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 3-methyl-4-(((2-methylphenyl)amino)thioxomethyl)amino)-, 2-(2-benzothiazolyl)hydrazide
- IUPAC
- 1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]-2-methylphenyl]-3-(2-methylphenyl)thiourea
Names & synonyms
116854-92-3Benzenesulfonic acid, 3-methyl-4-(((2-methylphenyl)amino)thioxomethyl)amino)-, 2-(2-benzothiazolyl)hydrazideDTXSID80151564RefChem:325543DTXCID0074055N-{4-[2-(1,3-Benzothiazol-2-yl)hydrazine-1-sulfonyl]-2-methylphenyl}-N'-(2-methylphenyl)thiourea
Database identifiers
- CAS
116854-92-3- PubChem CID
- 3088024
- DTXSID
DTXSID80151564
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 746
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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