1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-quinolin-8-ylthiourea
Formula:C17H12N4Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-quinolin-8-ylthiourea is not a drug-like molecule.
| MolName | 1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-quinolin-8-ylthiourea |
| MolecularFormula | C17H12N4Cl2S |
| Smiles | S=C(Nc1cccc2cccnc12)N/N=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C17H12Cl2N4S/c18-13-7-6-12(14(19)9-13)10-21-23-17(24)22-15-5-1-3-11-4-2-8-20-16(11)15/h1-10H,(H2,22,23,24) |
| InChIK | ADODYOBRPJMTFQ-UHFFFAOYSA-N |
| TotalMolweight | 375.282 |
| Molweight | 375.282 |
| MonoisotopicMass | 374.01597 |
| CLogP | 5.1202 |
| CLogS | -6.499 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 277.61 |
| Relative PSA | 0.2644 |
| 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 | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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