2EB
Summary
| Name: | 1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea |
| Formula: | C15 H17 Cl I N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 465.737 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea |
| OpenEye OEToolkits | 1.7.6 | 1-[3-[(5-chloranyl-3-iodanyl-2-oxidanyl-phenyl)methylamino]propyl]-3-thiophen-3-yl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCNCc1cc(Cl)cc(I)c1O)Nc2ccsc2 |
| InChI | InChI | 1.03 | InChI=1S/C15H17ClIN3O2S/c16-11-6-10(14(21)13(17)7-11)8-18-3-1-4-19-15(22)20-12-2-5-23-9-12/h2,5-7,9,18,21H,1,3-4,8H2,(H2,19,20,22) |
| InChIKey | InChI | 1.03 | UJOHHPWMXXTHSR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2 |
| SMILES | CACTVS | 3.385 | Oc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cscc1NC(=O)NCCCNCc2cc(cc(c2O)I)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cscc1NC(=O)NCCCNCc2cc(cc(c2O)I)Cl |
