2E9
Summary
| Name: | 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea |
| Formula: | C18 H22 Cl N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 379.904 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea |
| OpenEye OEToolkits | 1.7.6 | 1-[3-[(5-chloranyl-2-oxidanyl-3-prop-2-enyl-phenyl)methylamino]propyl]-3-thiophen-3-yl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCNCc1cc(Cl)cc(c1O)C/C=C)Nc2ccsc2 |
| InChI | InChI | 1.03 | InChI=1S/C18H22ClN3O2S/c1-2-4-13-9-15(19)10-14(17(13)23)11-20-6-3-7-21-18(24)22-16-5-8-25-12-16/h2,5,8-10,12,20,23H,1,3-4,6-7,11H2,(H2,21,22,24) |
| InChIKey | InChI | 1.03 | UOKNPGAMHLKAFJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1c(CNCCCNC(=O)Nc2cscc2)cc(Cl)cc1CC=C |
| SMILES | CACTVS | 3.385 | Oc1c(CNCCCNC(=O)Nc2cscc2)cc(Cl)cc1CC=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C=CCc1cc(cc(c1O)CNCCCNC(=O)Nc2ccsc2)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | C=CCc1cc(cc(c1O)CNCCCNC(=O)Nc2ccsc2)Cl |
