1,1'-(4-Methyl-1,3-phenylene)bis[3-(5-benzyl-1,3,4-thiadiazol-2-yl)urea]
PubChem CID: 560973
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| Compound Synonyms | NWRJRGWDOQXMJX-UHFFFAOYSA-N, 1,1'-(4-Methyl-1,3-phenylene)bis[3-(5-benzyl-1,3,4-thiadiazol-2-yl)urea] |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-4-methylphenyl]urea |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C27H24N8O2S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWRJRGWDOQXMJX-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -6.838 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.944 |
| Compound Name | 1,1'-(4-Methyl-1,3-phenylene)bis[3-(5-benzyl-1,3,4-thiadiazol-2-yl)urea] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.146 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 556.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.267079451282052 |
| Inchi | InChI=1S/C27H24N8O2S2/c1-17-12-13-20(28-24(36)30-26-34-32-22(38-26)14-18-8-4-2-5-9-18)16-21(17)29-25(37)31-27-35-33-23(39-27)15-19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3,(H2,28,30,34,36)(H2,29,31,35,37) |
| Smiles | CC1=C(C=C(C=C1)NC(=O)NC2=NN=C(S2)CC3=CC=CC=C3)NC(=O)NC4=NN=C(S4)CC5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients