1-(3,4-dichlorophenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
Formula:C18H12N4O3Cl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-(3,4-dichlorophenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(3,4-dichlorophenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea |
| MolecularFormula | C18H12N4O3Cl2S |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\NC(Nc(cc2)cc(Cl)c2Cl)=S)o1)=O |
| InChI | InChI=1S/C18H12Cl2N4O3S/c19-15-7-3-12(9-16(15)20)22-18(28)23-21-10-14-6-8-17(27-14)11-1-4-13(5-2-11)24(25)26/h1-10H,(H2,22,23,28) |
| InChIK | YJHDGLNIWASIDN-UHFFFAOYSA-N |
| TotalMolweight | 435.29 |
| Molweight | 435.29 |
| MonoisotopicMass | 434.000715 |
| CLogP | 4.8215 |
| CLogS | -7.713 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 317.37 |
| Relative PSA | 0.33702 |
| PolarSurfaceArea | 127.47 |
| Druglikeness | -0.57997 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(3,4-dichlorophenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea | 2 - 1-(3,4-dichlorophenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
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