18S
Summary
| Name: | N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine |
| Synonyms: | 4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone |
| Formula: | C15 H21 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 355.409 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(2E)-2-(4-methylbenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine |
| OpenEye OEToolkits | 1.7.0 | 1-[(E)-(4-methylphenyl)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 |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc(cc1)\C=N\NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O |
| SMILES | CACTVS | 3.370 | Cc1ccc(cc1)C=NNC(=S)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1ccc(cc1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccc(cc1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H21N3O5S/c1-8-2-4-9(5-3-8)6-16-18-15(24)17-14-13(22)12(21)11(20)10(7-19)23-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,24)/b16-6+/t10-,11-,12+,13-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | DVGNOMWZPXETCK-VSZQLFBDSA-N |
