N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide
Formula:C11H15N3OBrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide is a drug-like molecule.
| MolName | N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide |
| MolecularFormula | C11H15N3OBrS2 |
| Smiles | O=C(C[NH+]1CCSCC1)N/N=C\c1cc(Br)cs1 |
| InChI | InChI=1S/C11H14BrN3OS2/c12-9-5-10(18-8-9)6-13-14-11(16)7-15-1-3-17-4-2-15/h5-6,8H,1-4,7H2,(H,14,16)/p+1 |
| InChIK | MDBXYYCMNTUUTB-UHFFFAOYSA-O |
| TotalMolweight | 349.296 |
| Molweight | 349.296 |
| MonoisotopicMass | 347.983988 |
| CLogP | -0.0907 |
| CLogS | -3.271 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 238.93 |
| Relative PSA | 0.38275 |
| PolarSurfaceArea | 99.44 |
| Druglikeness | -0.17473 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide | 2 - N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide
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