Benzenecarbothioic acid, 4-((aminoiminomethyl)amino)-, S-(2,5-dichlorophenyl) ester, monomethanesulfonate
Basic information
- CAS
111910-49-7- Standard SMILES
CS(=O)(=O)O.NC(N)=Nc1ccc(C(=O)Sc2cc(Cl)ccc2Cl)cc1- InChIKey
OHMQCEFVLOVHDJ-UHFFFAOYSA-N- Molecular formula
- C15H15Cl2N3O4S2
- Average molar mass
- 436.3 g/mol
- Monoisotopic mass
- 434.9881037
Names & identifiers
- Preferred name
- Benzenecarbothioic acid, 4-((aminoiminomethyl)amino)-, S-(2,5-dichlorophenyl) ester, monomethanesulfonate
- IUPAC
- S-(2,5-dichlorophenyl) 4-(diaminomethylideneamino)benzenecarbothioate;methanesulfonic acid
Names & synonyms
111910-49-7Benzenecarbothioic acid, 4-((aminoiminomethyl)amino)-, S-(2,5-dichlorophenyl) ester, monomethanesulfonateDTXSID40149780RefChem:324452DTXCID0072271Methanesulfonic acid--S-(2,5-dichlorophenyl) 4-[(diaminomethylidene)amino]benzene-1-carbothioate (1/1)
Database identifiers
- CAS
111910-49-7- PubChem CID
- 3086763
- DTXSID
DTXSID40149780
Properties
Computed structural properties
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 488
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Compound notes
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