6,8-Dimethyl-3-(phenylhydrazinylidene)-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione

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Basic information

CAS: 81411-29-2
Standard SMILES: CN1C(=O)C2SC(=NNc3ccccc3)SC1C(=O)N2C
InChIKey: VYVAFSCPCUEYGO-UHFFFAOYSA-N
Molecular formula: C13H14N4O2S2
Average molar mass: 322.4 g/mol
Monoisotopic mass: 322.05581805

Names & identifiers

Preferred name: 6,8-Dimethyl-3-(phenylhydrazinylidene)-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
IUPAC: 6,8-dimethyl-3-(phenylhydrazinylidene)-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione

Names & synonyms

NSC26214281411-29-2DTXSID30330463NSC-2621426,8-dimethyl-3-(phenylhydrazinylidene)-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dioneDS-0058296,8-Dimethyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-3,7,9-trione 3-(phenylhydrazone)7,9-dimethyl-3-(phenylhydrazono)-2,4-dithia-7,9-diazabicyclo[3.2.2]nonane-6,8-dione6,8-Dimethyl-3-(2-phenylhydrazinylidene)-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione

Database identifiers

CAS: 81411-29-2
PubChem CID: 429668
DTXSID: DTXSID30330463

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 116 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 21
Formal charge: 0
Complexity: 449

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Compound notes

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