KZ9
Summary
| Name: | (S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE |
| Synonyms: | (4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one |
| Formula: | C14 H14 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 274.338 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one |
| OpenEye OEToolkits | 1.6.1 | (4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3C1=C(NC(=S)NC1c2cccc(O)c2)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.352 | Oc1cccc(c1)[C@@H]2NC(=S)NC3=C2C(=O)CCC3 |
| SMILES | CACTVS | 3.352 | Oc1cccc(c1)[CH]2NC(=S)NC3=C2C(=O)CCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1cc(cc(c1)O)[C@H]2C3=C(CCCC3=O)NC(=S)N2 |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1cc(cc(c1)O)C2C3=C(CCCC3=O)NC(=S)N2 |
| InChI | InChI | 1.03 | InChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,13,17H,2,5-6H2,(H2,15,16,19)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | BJTGVSGWTIUCSM-ZDUSSCGKSA-N |
