![N-(6-{[(3-chloroanilino)carbothioyl]amino}hexyl)-N'-(3-chlorophenyl)thiourea](/api/spectrum/LT1CiymZ07c/structure.png?h=300&w=458 "N-(6-{[(3-chloroanilino)carbothioyl]amino}hexyl)-N'-(3-chlorophenyl)thiourea")
| SpectraBase Compound ID | 8syu6pzUeci |
|---|---|
| InChI | InChI=1S/C20H24Cl2N4S2/c21-15-7-5-9-17(13-15)25-19(27)23-11-3-1-2-4-12-24-20(28)26-18-10-6-8-16(22)14-18/h5-10,13-14H,1-4,11-12H2,(H2,23,25,27)(H2,24,26,28) |
| InChIKey | NXOOQNSUPYGUDG-UHFFFAOYSA-N |
| Mol Weight | 455.47 g/mol |
| Molecular Formula | C20H24Cl2N4S2 |
| Exact Mass | 454.081945 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LT1CiymZ07c |
|---|---|
| Name | N-(6-{[(3-chloroanilino)carbothioyl]amino}hexyl)-N'-(3-chlorophenyl)thiourea |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.081944537 u |
| Formula | C20H24Cl2N4S2 |
| InChI | InChI=1S/C20H24Cl2N4S2/c21-15-7-5-9-17(13-15)25-19(27)23-11-3-1-2-4-12-24-20(28)26-18-10-6-8-16(22)14-18/h5-10,13-14H,1-4,11-12H2,(H2,23,25,27)(H2,24,26,28) |
| InChIKey | NXOOQNSUPYGUDG-UHFFFAOYSA-N |
| Molecular Weight | 455.466 g/mol |
| SMILES | N(C(NCCCCCCNC(NC=1C=CC=C(C1)Cl)=S)=S)C1=CC(=CC=C1)Cl |