Thiosulfuric acid, S-(2-(((3-(4-methylphenyl)tricyclo(3.3.1.1(sup 3,7))dec-1-yl)methyl)amino)-2-iminoethyl) ester
Basic information
- CAS
117101-76-5- Standard SMILES
Cc1ccc(C23CC4CC(CC(CN=C(N)CSS(=O)(=O)O)(C4)C2)C3)cc1- InChIKey
WQKYMCOBOFMBMK-UHFFFAOYSA-N- Molecular formula
- C20H28N2O3S2
- Average molar mass
- 408.6 g/mol
- Monoisotopic mass
- 408.15413511
Names & identifiers
- Preferred name
- Thiosulfuric acid, S-(2-(((3-(4-methylphenyl)tricyclo(3.3.1.1(sup 3,7))dec-1-yl)methyl)amino)-2-iminoethyl) ester
- IUPAC
- 1-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-3-(4-methylphenyl)adamantane
Names & synonyms
BRN 5162791N-(3-(4-Tolyl)adamant-1-ylmethyl)acetamidinothiosulfuric acid117101-76-5Thiosulfuric acid, S-(2-(((3-(4-methylphenyl)tricyclo(3.3.1.1(sup 3,7))dec-1-yl)methyl)amino)-2-iminoethyl) esterRefChem:385388DTXSID10922289S-[2-Imino-2-({[3-(4-methylphenyl)adamantan-1-yl]methyl}amino)ethyl] hydrogen sulfurothioate
Database identifiers
- CAS
117101-76-5- PubChem CID
- 64590
- DTXSID
DTXSID10922289
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 679
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Compound notes
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