1-(3,4-dichlorophenyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea
Formula:C13H10N4Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(3,4-dichlorophenyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(3,4-dichlorophenyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea |
| MolecularFormula | C13H10N4Cl2S |
| Smiles | S=C(Nc(cc1)cc(Cl)c1Cl)N/N=C\c1ncccc1 |
| InChI | InChI=1S/C13H10Cl2N4S/c14-11-5-4-9(7-12(11)15)18-13(20)19-17-8-10-3-1-2-6-16-10/h1-8H,(H2,18,19,20) |
| InChIK | DEOZZOIGWCGJSH-UHFFFAOYSA-N |
| TotalMolweight | 325.222 |
| Molweight | 325.222 |
| MonoisotopicMass | 324.00032 |
| CLogP | 3.8573 |
| CLogS | -5.022 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 243.01 |
| Relative PSA | 0.30205 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 2.2636 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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