| CAS Number | 29635-94-7 |
| Catalog Number | AG002YYS(AGN-PC-0R55H5) |
| Chemical Name | Thiourea, N-[4-[(4S)-5-oxo-1-phenyl-2-thioxo-4-imidazolidinyl]butyl]-N'-phenyl- |
| IUPAC Name | 1-[4-[(4S)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]butyl]-3-phenylthiourea |
| InChI | InChI=1S/C20H22N4OS2/c25-18-17(23-20(27)24(18)16-11-5-2-6-12-16)13-7-8-14-21-19(26)22-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,23,27)(H2,21,22,26)/t17-/m0/s1 |
| InChI Key | BUPYRERCBPFRFM-KRWDZBQOSA-N |
| MDL Number | MFCD00151476 |
| Molecular Formula | C20H22N4OS2 |
| Molecular Weight | 398.5449 |
| SMILES | O=C1[C@H](CCCCNC(=S)Nc2ccccc2)NC(=S)N1c1ccccc1 |
| Synonyms | PTH-(Nepsilon-PTC)-lysine,
29635-94-7,
AC1LT2SN,
PTH-(epsilon-ptc)-lysine,
Phenylthiohydantoin-(Nepsilon-phenylthiocarbamyl)-lysine,
PTH-(|A-phenylthiocarbamyl)lysine,
ZINC5162396,
MFCD00151476,
PTH-(epsilon-phenylthiocarbamyl)lysine,
FT-0638870,
Phenylthiohydantoin-(N-phenylthiocarbamyl)-lysine,
(S)-1-(4-(5-oxo-1-phenyl-2-thioxoimidazolidin-4-yl)butyl)-3-phenylthiourea,
1-[4-[(4S)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]butyl]-3-phenylthiourea,
PHENYLTHIOHYDANTOIN,
5657-26-1,
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| Complexity | 530 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 398.124g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 398.543g/mol |
| Monoisotopic Mass | 398.124g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 121A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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