N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-N'-isobutyrylthiourea
PubChem CID: 3776655
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| Compound Synonyms | N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-N'-isobutyrylthiourea, N-[[2-(5-bromopyridin-3-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide, N-{[2-(5-bromopyridin-3-yl)-1,3-benzoxazol-5-yl]carbamothioyl}-2-methylpropanamide, STK389920, AKOS000460252, AP-970/43337283 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[[2-(5-bromopyridin-3-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C17H15BrN4O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVJITVCVJCHHIP-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.35 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.553 |
| Compound Name | N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-N'-isobutyrylthiourea |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.01 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.01 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 419.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4168848 |
| Inchi | InChI=1S/C17H15BrN4O2S/c1-9(2)15(23)22-17(25)20-12-3-4-14-13(6-12)21-16(24-14)10-5-11(18)8-19-7-10/h3-9H,1-2H3,(H2,20,22,23,25) |
| Smiles | CC(C)C(=O)NC(=S)NC1=CC2=C(C=C1)OC(=N2)C3=CC(=CN=C3)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients