1-phenyl-3-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]thiourea
Formula:C14H10N3Cl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-phenyl-3-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-phenyl-3-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]thiourea |
| MolecularFormula | C14H10N3Cl3S |
| Smiles | S=C(Nc1ccccc1)N/N=C\c(c(Cl)c(cc1)Cl)c1Cl |
| InChI | InChI=1S/C14H10Cl3N3S/c15-11-6-7-12(16)13(17)10(11)8-18-20-14(21)19-9-4-2-1-3-5-9/h1-8H,(H2,19,20,21) |
| InChIK | BBYDHYHUAYGGKC-UHFFFAOYSA-N |
| TotalMolweight | 358.679 |
| Molweight | 358.679 |
| MonoisotopicMass | 356.966098 |
| CLogP | 5.4102 |
| CLogS | -6.529 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 259.67 |
| Relative PSA | 0.24042 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 2.2636 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea; polyhalo aromatic ring |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 1-phenyl-3-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]thiourea | 2 - 1-phenyl-3-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]thiourea
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