| SpectraBase Compound ID | Li0SEsqsM6k |
|---|---|
| InChI | InChI=1S/C17H18N6O5S2/c18-16(19)23-30(27,28)13-7-5-12(6-8-13)22-17(29)21-11-3-1-10(2-4-11)15(26)20-9-14(24)25/h1-8H,9H2,(H,20,26)(H,24,25)(H4,18,19,23)(H2,21,22,29) |
| InChIKey | MKDGKXRFSUDUOR-UHFFFAOYSA-N |
| Mol Weight | 450.49 g/mol |
| Molecular Formula | C17H18N6O5S2 |
| Exact Mass | 450.07801 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DffrIlPiQ87 |
|---|---|
| Name | 2-(4-(3-(4-(N-Carbamimidoylsulfamoyl)phenyl)thioureido)benzamido)acetic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 450.078010047 u |
| Formula | C17H18N6O5S2 |
| InChI | InChI=1S/C17H18N6O5S2/c18-16(19)23-30(27,28)13-7-5-12(6-8-13)22-17(29)21-11-3-1-10(2-4-11)15(26)20-9-14(24)25/h1-8H,9H2,(H,20,26)(H,24,25)(H4,18,19,23)(H2,21,22,29) |
| InChIKey | MKDGKXRFSUDUOR-UHFFFAOYSA-N |
| Molecular Weight | 450.488 g/mol |
| SMILES | C(NS(C1=CC=C(NC(NC2=CC=C(C(NCC(=O)O)=O)C=C2)=S)C=C1)(=O)=O)(=N)N |