| CAS Number | 29635-98-1 |
| Catalog Number | AG00CFFK(AGN-PC-0O8ORN) |
| Chemical Name | (5S)-5-[(1H-imidazol-4-yl)methyl]-3-phenyl-2-sulfanylideneimidazolidin-4-one |
| IUPAC Name | (5S)-5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one |
| InChI | InChI=1S/C13H12N4OS/c18-12-11(6-9-7-14-8-15-9)16-13(19)17(12)10-4-2-1-3-5-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,19)/t11-/m0/s1 |
| InChI Key | BANMZNRKVSFJBK-NSHDSACASA-N |
| MDL Number | MFCD03703443 |
| Molecular Formula | C13H12N4OS |
| Molecular Weight | 272.3256 |
| SMILES | N1C=NC(=C1)C[C@H]1C(N(C(N1)=S)C1=CC=CC=C1)=O |
| Synonyms | AC1LGYUO,
ZINC403545,
PHENYLTHIOHYDANTOIN HISTIDINE),
ZB013290,
ZB013291,
(5S)-5-(1H-Imidazol-4-ylmethyl)-3-phenyl-2-thioxoimidazolidin-4-one,
(5S)-5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one,
29635-98-1,
CID854059,
ZINC00403545,
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| Complexity | 370 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 272.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 272.326g/mol |
| Monoisotopic Mass | 272.073g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 93.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number