A1I9B
Summary
| Name: | 1-methyl-1-[(3~{S})-3-naphthalen-1-yloxy-3-thiophen-2-yl-propyl]-3-[(4-sulfamoylphenyl)methyl]thiourea |
| Formula: | C26 H27 N3 O3 S3 |
| Formal charge: | 0 |
| Formula weight: | 525.706 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-methyl-1-[(3~{S})-3-naphthalen-1-yloxy-3-thiophen-2-yl-propyl]-3-[(4-sulfamoylphenyl)methyl]thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H27N3O3S3/c1-29(26(33)28-18-19-11-13-21(14-12-19)35(27,30)31)16-15-24(25-10-5-17-34-25)32-23-9-4-7-20-6-2-3-8-22(20)23/h2-14,17,24H,15-16,18H2,1H3,(H,28,33)(H2,27,30,31)/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | DPFWMQCOCUDXJZ-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CC[C@H](Oc1cccc2ccccc12)c3sccc3)C(=S)NCc4ccc(cc4)[S](N)(=O)=O |
| SMILES | CACTVS | 3.385 | CN(CC[CH](Oc1cccc2ccccc12)c3sccc3)C(=S)NCc4ccc(cc4)[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CC[C@@H](c1cccs1)Oc2cccc3c2cccc3)C(=S)NCc4ccc(cc4)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CCC(c1cccs1)Oc2cccc3c2cccc3)C(=S)NCc4ccc(cc4)S(=O)(=O)N |
