44F
Summary
| Name: | 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea |
| Formula: | C16 H20 Cl N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 353.867 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea |
| OpenEye OEToolkits | 1.7.2 | 1-[3-[(3-chloranyl-5-methoxy-phenyl)methylamino]propyl]-3-thiophen-3-yl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCNCc1cc(OC)cc(Cl)c1)Nc2ccsc2 |
| InChI | InChI | 1.03 | InChI=1S/C16H20ClN3O2S/c1-22-15-8-12(7-13(17)9-15)10-18-4-2-5-19-16(21)20-14-3-6-23-11-14/h3,6-9,11,18H,2,4-5,10H2,1H3,(H2,19,20,21) |
| InChIKey | InChI | 1.03 | FARFGOOSWAQYQX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(Cl)cc(CNCCCNC(=O)Nc2cscc2)c1 |
| SMILES | CACTVS | 3.370 | COc1cc(Cl)cc(CNCCCNC(=O)Nc2cscc2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccsc2 |
| SMILES | OpenEye OEToolkits | 1.7.2 | COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccsc2 |
