21N
Summary
| Name: | N-{[(2E)-2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazino]carbonothioyl}-beta-D-glucopyranosylamine |
| Synonyms: | 4-trifluoromethylbenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone |
| Formula: | C15 H18 F3 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 409.381 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({(2E)-2-[4-(trifluoromethyl)benzylidene]hydrazinyl}carbothioyl)-beta-D-glucopyranosylamine |
| OpenEye OEToolkits | 1.7.0 | 1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(cc2)C(F)(F)F |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(cc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH](NC(=S)NN=Cc2ccc(cc2)C(F)(F)F)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C15H18F3N3O5S/c16-15(17,18)8-3-1-7(2-4-8)5-19-21-14(27)20-13-12(25)11(24)10(23)9(6-22)26-13/h1-5,9-13,22-25H,6H2,(H2,20,21,27)/b19-5+/t9-,10-,11+,12-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | SPEHXGJLVCNQJH-HORNZCGOSA-N |
