| Molecule Type | heteromolecule |
| Residue Name (RNME) | HGTO |
| Formula | C14H9ClF4N2S |
| IUPAC InChI Key | ZLHBKTQYJQZOKY-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C14H9ClF4N2S/c15-11-7-10(4-5-12(11)16)21-13(22)20-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,20,21,22) |
| IUPAC Name | 3-(3-chloro-4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea |
| Common Name | 1-(3-Chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea |
| Canonical SMILES (Daylight) | S=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(c(c1)Cl)F |
| Number of atoms | 31 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 26713 |
| ChemSpider ID | 3365551 |
| ChEMBL ID | 3617113 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 2 days, 0:57:17 (hh:mm:ss) |
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