2JE
Summary
| Name: | S-(2-aminoethyl) 1H-imidazole-4-carbothioate |
| Formula: | C6 H9 N3 O S |
| Formal charge: | 0 |
| Formula weight: | 171.22 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-(2-aminoethyl) 1H-imidazole-4-carbothioate |
| OpenEye OEToolkits | 1.9.2 | S-(2-azanylethyl) 1H-imidazole-4-carbothioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(SCCN)c1ncnc1 |
| InChI | InChI | 1.03 | InChI=1S/C6H9N3OS/c7-1-2-11-6(10)5-3-8-4-9-5/h3-4H,1-2,7H2,(H,8,9) |
| InChIKey | InChI | 1.03 | DDMHSHFYEMTOPL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCSC(=O)c1c[nH]cn1 |
| SMILES | CACTVS | 3.385 | NCCSC(=O)c1c[nH]cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(nc[nH]1)C(=O)SCCN |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(nc[nH]1)C(=O)SCCN |
