N-[(E)-butylideneamino]-2-methylsulfanylpyrimidin-4-amine
PubChem CID: 9562674
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| Compound Synonyms | NSC165499, NSC-165499 |
|---|---|
| Topological Polar Surface Area | 75.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(E)-butylideneamino]-2-methylsulfanylpyrimidin-4-amine |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C9H14N4S |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBIWCBWIQIEULC-IZZDOVSWSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.82 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.921 |
| Compound Name | N-[(E)-butylideneamino]-2-methylsulfanylpyrimidin-4-amine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.094 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 210.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.498140057142857 |
| Inchi | InChI=1S/C9H14N4S/c1-3-4-6-11-13-8-5-7-10-9(12-8)14-2/h5-7H,3-4H2,1-2H3,(H,10,12,13)/b11-6+ |
| Smiles | CCC/C=N/NC1=NC(=NC=C1)SC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients