2EJ
Summary
| Name: | 1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea |
| Formula: | C17 H19 N3 O S |
| Formal charge: | 0 |
| Formula weight: | 313.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea |
| OpenEye OEToolkits | 1.7.6 | 1-[3-[(3-ethynylphenyl)methylamino]propyl]-3-thiophen-3-yl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCNCc1cccc(C#C)c1)Nc2ccsc2 |
| InChI | InChI | 1.03 | InChI=1S/C17H19N3OS/c1-2-14-5-3-6-15(11-14)12-18-8-4-9-19-17(21)20-16-7-10-22-13-16/h1,3,5-7,10-11,13,18H,4,8-9,12H2,(H2,19,20,21) |
| InChIKey | InChI | 1.03 | NIXVRUOYNFTKQD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCCCNCc1cccc(c1)C#C)Nc2cscc2 |
| SMILES | CACTVS | 3.385 | O=C(NCCCNCc1cccc(c1)C#C)Nc2cscc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#Cc1cccc(c1)CNCCCNC(=O)Nc2ccsc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#Cc1cccc(c1)CNCCCNC(=O)Nc2ccsc2 |
