Basic information
- CAS
88142-50-1- Standard SMILES
Cl.NC(N)=Nc1ccc(C(=O)SCc2ccccc2)cc1- InChIKey
FUUPGEBOTBQGHA-UHFFFAOYSA-N- Molecular formula
- C15H16ClN3OS
- Average molar mass
- 321.8 g/mol
- Monoisotopic mass
- 321.070261
Overview
active-site titrant for trypsin & trypsin-like enzymes; structure given in first source
Names & identifiers
- Preferred name
- Benzyl 4-guanidinothiobenzoate
- IUPAC
- S-benzyl 4-(diaminomethylideneamino)benzenecarbothioate;hydrochloride
- English name
- benzyl 4-guanidinothiobenzoate
- Molecular formula
- C15H16ClN3OS
- Molecular weight
- 321.82
Names & synonyms
Benzyl 4-guanidinothiobenzoateGbz-sbzl88142-50-1DTXSID30236850Benzenecarbothioic acid, 4-((aminoiminomethyl)amino)-, S-(phenylmethyl) ester, monohydrochlorideRefChem:118847DTXCID60159341Benzyl 4-guanidinothiobenzoate hydrochlorideS-benzyl 4-(diaminomethylideneamino)benzenecarbothioate;hydrochlorideS-Benzyl 4-[(diaminomethylidene)amino]benzene-1-carbothioate--hydrogen chloride (1/1)
Database identifiers
- CAS
88142-50-1- PubChem CID
- 137397
- DTXSID
DTXSID30236850
Properties
Computed structural properties
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 341
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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