1-(3,4-dichlorophenyl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
Formula:C14H10N4O2Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(3,4-dichlorophenyl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(3,4-dichlorophenyl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C14H10N4O2Cl2S |
| Smiles | [O-][N+](c1c(/C=N\NC(Nc(cc2)cc(Cl)c2Cl)=S)cccc1)=O |
| InChI | InChI=1S/C14H10Cl2N4O2S/c15-11-6-5-10(7-12(11)16)18-14(23)19-17-8-9-3-1-2-4-13(9)20(21)22/h1-8H,(H2,18,19,23) |
| InChIK | CWQOLMKMISRLBW-UHFFFAOYSA-N |
| TotalMolweight | 369.231 |
| Molweight | 369.231 |
| MonoisotopicMass | 367.99015 |
| CLogP | 3.8826 |
| CLogS | -6.253 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 267.92 |
| Relative PSA | 0.34656 |
| PolarSurfaceArea | 114.33 |
| Druglikeness | -2.9753 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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