K5E
Summary
| Name: | (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione |
| Formula: | C14 H16 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 276.354 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione |
| OpenEye OEToolkits | 1.6.1 | (4S)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | S=C3NC1=C(C(O)CCC1)C(c2cccc(O)c2)N3 |
| SMILES_CANONICAL | CACTVS | 3.352 | O[C@@H]1CCCC2=C1[C@@H](NC(=S)N2)c3cccc(O)c3 |
| SMILES | CACTVS | 3.352 | O[CH]1CCCC2=C1[CH](NC(=S)N2)c3cccc(O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)O)[C@H]2C3=C(CCCC3O)NC(=S)N2 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)O)C2C3=C(CCCC3O)NC(=S)N2 |
| InChI | InChI | 1.03 | InChI=1S/C14H16N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,11,13,17-18H,2,5-6H2,(H2,15,16,19)/t11-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | RZXURKNWIBRDDX-YPMHNXCESA-N |
