| SpectraBase Spectrum ID |
4KGj2j8k7o |
| Name |
1-Phenyl-2-(2-thioxo-benzooxazol-3-ylmethyl)-isothiourea |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
315.050004398 u |
| Formula |
C15H13N3OS2 |
| InChI |
InChI=1S/C15H13N3OS2/c16-14(17-11-6-2-1-3-7-11)21-10-18-12-8-4-5-9-13(12)19-15(18)20/h1-9H,10H2,(H2,16,17) |
| InChIKey |
YZZUPLSWVGUKOX-UHFFFAOYSA-N |
| Molecular Weight |
315.409 g/mol |
| SMILES |
C1=CC=C(C=C1)\N=C/(SCN1C(OC=2C1=CC=CC2)=S)N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.941556 |
