N-[(E)-(4-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
Formula:C14H14N3BrS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(E)-(4-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(E)-(4-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine |
| MolecularFormula | C14H14N3BrS |
| Smiles | Brc1ccc(/C=N/Nc2nc(CCCC3)c3s2)cc1 |
| InChI | InChI=1S/C14H14BrN3S/c15-11-7-5-10(6-8-11)9-16-18-14-17-12-3-1-2-4-13(12)19-14/h5-9H,1-4H2,(H,17,18) |
| InChIK | PMVFUBQYUPILES-UHFFFAOYSA-N |
| TotalMolweight | 336.256 |
| Molweight | 336.256 |
| MonoisotopicMass | 335.009178 |
| CLogP | 6.4844 |
| CLogS | -4.942 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 224.11 |
| Relative PSA | 0.24229 |
| PolarSurfaceArea | 65.52 |
| Druglikeness | -2.8871 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(E)-(4-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine | 2 - N-[(E)-(4-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off