1-(4-bromophenyl)-3-[(Z)-phenanthridin-6-ylmethylideneamino]thiourea
Formula:C21H15N4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(4-bromophenyl)-3-[(Z)-phenanthridin-6-ylmethylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-(4-bromophenyl)-3-[(Z)-phenanthridin-6-ylmethylideneamino]thiourea |
| MolecularFormula | C21H15N4BrS |
| Smiles | S=C(Nc(cc1)ccc1Br)N/N=C\c1nc2ccccc2c2ccccc12 |
| InChI | InChI=1S/C21H15BrN4S/c22-14-9-11-15(12-10-14)24-21(27)26-23-13-20-18-7-2-1-5-16(18)17-6-3-4-8-19(17)25-20/h1-13H,(H2,24,26,27) |
| InChIK | HZLLOBXPCMMPHW-UHFFFAOYSA-N |
| TotalMolweight | 435.348 |
| Molweight | 435.348 |
| MonoisotopicMass | 434.020077 |
| CLogP | 5.8818 |
| CLogS | -7.491 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 300 |
| Relative PSA | 0.24467 |
| 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 | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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