Basic information
- CAS
29391-14-8- Standard SMILES
N=C(N)SCc1ccccc1.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1- InChIKey
OSUCRCFVQWJBNL-UHFFFAOYSA-N- Molecular formula
- C14H15N3O5S2
- Average molar mass
- 369.4 g/mol
- Monoisotopic mass
- 369.04531293
Names & identifiers
- Preferred name
- Benzyl carbamimidothioate;3-nitrobenzenesulfonic acid
- IUPAC
- benzyl carbamimidothioate;3-nitrobenzenesulfonic acid
Names & synonyms
29391-14-8NSC85576DTXSID80951925NSC-855763-Nitrobenzene-1-sulfonic acid--benzyl carbamimidothioate (1/1)
Database identifiers
- CAS
29391-14-8- PubChem CID
- 257510
- DTXSID
DTXSID80951925
Properties
Computed structural properties
- Topological polar surface area
- 184 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 417
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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