IQ4
Summary
| Name: | ~{N}-[3-[[3-[3-[3-[3-[(4-hydroxyphenyl)carbothioylamino]propanethioylamino]propanethioylamino]propylamino]-3-sulfanylidene-propyl]amino]-3-sulfanylidene-propyl]-4-oxidanyl-benzenecarbothioamide |
| Synonyms: | Closthioamide |
| Formula: | C29 H38 N6 O2 S6 |
| Formal charge: | 0 |
| Formula weight: | 695.041 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[[3-[3-[3-[3-[(4-hydroxyphenyl)carbothioylamino]propanethioylamino]propanethioylamino]propylamino]-3-sulfanylidene-propyl]amino]-3-sulfanylidene-propyl]-4-oxidanyl-benzenecarbothioamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H38N6O2S6/c36-22-6-2-20(3-7-22)28(42)34-18-12-26(40)32-16-10-24(38)30-14-1-15-31-25(39)11-17-33-27(41)13-19-35-29(43)21-4-8-23(37)9-5-21/h2-9,36-37H,1,10-19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,43) |
| InChIKey | InChI | 1.06 | UBZKZUDCUOZCCY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1)C(=S)NCCC(=S)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)c2ccc(O)cc2 |
| SMILES | CACTVS | 3.385 | Oc1ccc(cc1)C(=S)NCCC(=S)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)c2ccc(O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=S)NCCC(=S)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)c2ccc(cc2)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=S)NCCC(=S)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)c2ccc(cc2)O)O |
