1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(9H-xanthen-9-yl)thiourea
Formula:C21H15N3OCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(9H-xanthen-9-yl)thiourea is not a drug-like molecule.
| MolName | 1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(9H-xanthen-9-yl)thiourea |
| MolecularFormula | C21H15N3OCl2S |
| Smiles | S=C(NC1c(cccc2)c2Oc2c1cccc2)N/N=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C21H15Cl2N3OS/c22-14-10-9-13(17(23)11-14)12-24-26-21(28)25-20-15-5-1-3-7-18(15)27-19-8-4-2-6-16(19)20/h1-12,20H,(H2,25,26,28) |
| InChIK | SMYQABHVRVYBGC-UHFFFAOYSA-N |
| TotalMolweight | 428.342 |
| Molweight | 428.342 |
| MonoisotopicMass | 427.031286 |
| CLogP | 6.5941 |
| CLogS | -8.08 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 313.01 |
| Relative PSA | 0.2314 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | 2.5698 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| StereoCon |
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