3BT
Summary
| Name: | 2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA |
| Synonyms: | S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA |
| Formula: | C12 H18 N4 S2 |
| Formal charge: | 0 |
| Formula weight: | 282.428 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | benzene-1,3-diyldiethane-2,1-diyl bis(imidothiocarbamate) |
| OpenEye OEToolkits | 1.5.0 | 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethylsulfanylmethanimidamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | S(C(=[N@H])N)CCc1cccc(c1)CCSC(=[N@H])N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)SCCc1cccc(CCSC(N)=N)c1 |
| SMILES | CACTVS | 3.341 | NC(=N)SCCc1cccc(CCSC(N)=N)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\N)/SCCc1cccc(c1)CCSC(=N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)SCCc1cccc(c1)CCSC(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16) |
| InChIKey | InChI | 1.03 | YEUSLPIIQGZHQB-UHFFFAOYSA-N |
