N-[(Z)-benzylideneamino]-7-bromo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine
Formula:C14H16N3BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-benzylideneamino]-7-bromo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine is a drug-like molecule.
| MolName | N-[(Z)-benzylideneamino]-7-bromo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine |
| MolecularFormula | C14H16N3BrS |
| Smiles | BrC1C2SC(N/N=C\c3ccccc3)=NC2CCC1 |
| InChI | InChI=1S/C14H16BrN3S/c15-11-7-4-8-12-13(11)19-14(17-12)18-16-9-10-5-2-1-3-6-10/h1-3,5-6,9,11-13H,4,7-8H2,(H,17,18) |
| InChIK | XGUGXCYNVHMVAJ-UHFFFAOYSA-N |
| TotalMolweight | 338.272 |
| Molweight | 338.272 |
| MonoisotopicMass | 337.024828 |
| CLogP | 3.7091 |
| CLogS | -5.162 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 220.35 |
| Relative PSA | 0.23585 |
| PolarSurfaceArea | 62.05 |
| Druglikeness | -6.6552 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | sec./tert. alkyl-bromide/iodide; imine/hydrazone of aldehyde |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - N-[(Z)-benzylideneamino]-7-bromo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine | 2 - N-[(Z)-benzylideneamino]-7-bromo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine
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