6ET
Summary
| Name: | capsazepine |
| Synonyms: | N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide |
| Formula: | C19 H21 Cl N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 376.9 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[2-(4-chlorophenyl)ethyl]-7,8-bis(oxidanyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12cc(c(O)cc1CCCN(C2)C(=S)NCCc3ccc(cc3)Cl)O |
| InChI | InChI | 1.03 | InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25) |
| InChIKey | InChI | 1.03 | DRCMAZOSEIMCHM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.385 | Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc3ccc(Cl)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc(ccc1CCNC(=S)N2CCCc3cc(c(cc3C2)O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc(ccc1CCNC(=S)N2CCCc3cc(c(cc3C2)O)O)Cl |
