4-Methylbenzenesulfonic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) carbamimidothioate
Basic information
- CAS
6267-49-8- Standard SMILES
CC1(C)C2CCC1(C)C(SC(=N)N)C2.Cc1ccc(S(=O)(=O)O)cc1- InChIKey
KCFCMMLCGGDCLE-UHFFFAOYSA-N- Molecular formula
- C18H28N2O3S2
- Average molar mass
- 384.6 g/mol
- Monoisotopic mass
- 384.15413511
Names & identifiers
- Preferred name
- 4-Methylbenzenesulfonic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) carbamimidothioate
- IUPAC
- 4-methylbenzenesulfonic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) carbamimidothioate
Names & synonyms
MLS0026078896267-49-8NSC34553CHEMBL1893397DTXSID90978249HMS3078K16NSC-34553SMR0015266511,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL IMIDOTHIOCARBAMATE 4-METHYLBENZENESULFONATE4-Methylbenzene-1-sulfonic acid--1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl carbamimidothioate (1/1)
Database identifiers
- CAS
6267-49-8- PubChem CID
- 234541
- DTXSID
DTXSID90978249- ChEMBL
CHEMBL1893397
Properties
Computed structural properties
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 481
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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