1-[(Z)-(2-bromophenyl)methylideneamino]-3-pyridin-3-ylthiourea
Formula:C13H11N4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(2-bromophenyl)methylideneamino]-3-pyridin-3-ylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-(2-bromophenyl)methylideneamino]-3-pyridin-3-ylthiourea |
| MolecularFormula | C13H11N4BrS |
| Smiles | S=C(Nc1cnccc1)N/N=C\c(cccc1)c1Br |
| InChI | InChI=1S/C13H11BrN4S/c14-12-6-2-1-4-10(12)8-16-18-13(19)17-11-5-3-7-15-9-11/h1-9H,(H2,17,18,19) |
| InChIK | VBMLYWLIJLVDKM-UHFFFAOYSA-N |
| TotalMolweight | 335.228 |
| Molweight | 335.228 |
| MonoisotopicMass | 333.988777 |
| CLogP | 3.3165 |
| CLogS | -4.36 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 230.8 |
| Relative PSA | 0.31802 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 0.4425 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-(2-bromophenyl)methylideneamino]-3-pyridin-3-ylthiourea | 2 - 1-[(Z)-(2-bromophenyl)methylideneamino]-3-pyridin-3-ylthiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off