| SpectraBase Spectrum ID |
KcLyMLfORtU |
| Name |
Benzoic acid, 2-[[[4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]-1-piperazinyl]carbonothioyl]amino]-, methyl ester |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
400.193297330 u |
| Formula |
C21H28N4O2S |
| InChI |
InChI=1S/C21H28N4O2S/c1-16-8-9-17(2)25(16)15-12-23-10-13-24(14-11-23)21(28)22-19-7-5-4-6-18(19)20(26)27-3/h4-9H,10-15H2,1-3H3,(H,22,28) |
| InChIKey |
JECFSRZCNBPBIZ-UHFFFAOYSA-N |
| Molecular Weight |
400.541 g/mol |
| SMILES |
N(C(N1CCN(CC1)CCN1C(=CC=C1C)C)=S)C1=C(C(=O)OC)C=CC=C1 |
![benzoic acid, 2-[[[4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]-1-piperazinyl]carbonothioyl]amino]-, methyl ester](/api/spectrum/KcLyMLfORtU/structure.png?h=300&w=458 "benzoic acid, 2-[[[4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]-1-piperazinyl]carbonothioyl]amino]-, methyl ester")
