2EM
Summary
| Name: | 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea |
| Formula: | C18 H21 N3 O S2 |
| Formal charge: | 0 |
| Formula weight: | 359.509 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea |
| OpenEye OEToolkits | 1.7.6 | 1-[3-[(2-methyl-1-benzothiophen-3-yl)methylamino]propyl]-3-thiophen-3-yl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccsc1)NCCCNCc2c3ccccc3sc2C |
| InChI | InChI | 1.03 | InChI=1S/C18H21N3OS2/c1-13-16(15-5-2-3-6-17(15)24-13)11-19-8-4-9-20-18(22)21-14-7-10-23-12-14/h2-3,5-7,10,12,19H,4,8-9,11H2,1H3,(H2,20,21,22) |
| InChIKey | InChI | 1.03 | ZZQDVOMENGYSEJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2ccccc2c1CNCCCNC(=O)Nc3cscc3 |
| SMILES | CACTVS | 3.385 | Cc1sc2ccccc2c1CNCCCNC(=O)Nc3cscc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c2ccccc2s1)CNCCCNC(=O)Nc3ccsc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c2ccccc2s1)CNCCCNC(=O)Nc3ccsc3 |
