| Formula | C2H2N2S |
| MW | 86.11 |
| InChIKey | UGUHFDPGDQDVGX-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 1 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.49 |
| logP | 0.5381 |
| PSA | 54.02 |
| MR | 19.909 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 64.91556 |
| PM7_Total_Energy_ev | -820.24184 |
| PM7_Electronic_Energy_ev | -2576.51839 |
| PM7_Dipole_Debye | 4.36546 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.191 |
| PM7_LUMO_Energy_ev | -1.374 |
| PM7_COSMO_Area_square_ang | 105.43 |
| PM7_COSMO_Volue_cubic_ang | 93.02 |
| PM7_Electron_Affinity_ev | 1.374 |
| PM7_Ionization_Energy_ev | 10.191 |
| PM7_Energy_Gap_ev | 8.817 |
| PM7_Global_Hardness_ev | 4.4085 |
| PM7_Global_Softness_ev | 0.22683452421458547 |
| PM7_Chemical_Potential_ev | -5.7825 |
| PM7_Electronigativity_ev | 5.7825 |
| PM7_Back_Donation_Energy_ev | -1.102125 |
| PM7_Electrophilicity_ev | 3.7923677271180676 |
| OPENEYE_Name | thiadiazole |
| SMILES | c1csnn1 |
| Canonical_SMILES | c1cnns1 |
| InChI | 1/C2H2N2S/c1-2-5-4-3-1/h1-2H |
| InChI_3D | 1S/C2H2N2S/c1-2-5-4-3-1/h1-2H |
| AuxInfo | 1/0/N:1,2,3,4,5/rA:7nCCNNSHH/rB:d1;s1;d3;s2s4;s1;s2;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0; |
| Duplicates | ChEBI39468 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39468.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39468.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39468.sdf |