| CAS Number | 5800-50-0 |
| Catalog Number | AG003TQD(AGN-PC-07ALLE) |
| Chemical Name | Phenylthiohydantoin-DELTA-threonine |
| IUPAC Name | (5E)-5-ethylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one |
| InChI | InChI=1S/C11H10N2OS/c1-2-9-10(14)13(11(15)12-9)8-6-4-3-5-7-8/h2-7H,1H3,(H,12,15)/b9-2+ |
| InChI Key | SXYSWGDIVRMEDE-XNWCZRBMSA-N |
| MDL Number | MFCD00070617 |
| Molecular Formula | C11H10N2OS |
| Molecular Weight | 218.2749 |
| SMILES | C/C=C/1C(N(C(N1)=S)C2=CC=CC=C2)=O |
| Synonyms | Phenylthiohydantoin-DELTA-threonine,
5800-50-0,
PTH-DELTA-threonine,
(5E)-5-ethylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one,
AC1NXX0H,
DTXSID80421052,
ZINC2545175,
MFCD00070617,
5-Ethylidene-3-phenyl-2-thiohydantoin,
P0370,
C-11941,
CID5818498,
4-Imidazolidinone, 5-ethylidene-3-phenyl-2-thioxo-,
5-ethylidene-3-phenyl-2-sulfanylidene-imidazolidin-4-one,
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| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 218.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 218.274g/mol |
| Monoisotopic Mass | 218.051g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number