![1-(Phenylmethyl)-3-[6-[(phenylmethyl)carbamothioylamino]hexyl]thiourea](/api/spectrum/LCBVnB3ihjr/structure.png?h=300&w=458 "1-(Phenylmethyl)-3-[6-[(phenylmethyl)carbamothioylamino]hexyl]thiourea")
| SpectraBase Compound ID | FPG3tCgsmkf |
|---|---|
| InChI | InChI=1S/C22H30N4S2/c27-21(25-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(28)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25,27)(H2,24,26,28) |
| InChIKey | NNTYUPBKUAQVHQ-UHFFFAOYSA-N |
| Mol Weight | 414.63 g/mol |
| Molecular Formula | C22H30N4S2 |
| Exact Mass | 414.191189 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LCBVnB3ihjr |
|---|---|
| Name | 1-(Phenylmethyl)-3-[6-[(phenylmethyl)carbamothioylamino]hexyl]thiourea |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.191189330 u |
| Formula | C22H30N4S2 |
| InChI | InChI=1S/C22H30N4S2/c27-21(25-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(28)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25,27)(H2,24,26,28) |
| InChIKey | NNTYUPBKUAQVHQ-UHFFFAOYSA-N |
| Molecular Weight | 414.630 g/mol |
| SMILES | C(CCCCCNC(=S)NCC=1C=CC=CC1)NC(=S)NCC=1C=CC=CC1 |