1-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
Formula:C18H13N4O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea |
| MolecularFormula | C18H13N4O3ClS |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1-c1ccc(/C=N\NC(Nc2ccccc2)=S)o1)=O |
| InChI | InChI=1S/C18H13ClN4O3S/c19-16-10-13(23(24)25)6-8-15(16)17-9-7-14(26-17)11-20-22-18(27)21-12-4-2-1-3-5-12/h1-11H,(H2,21,22,27) |
| InChIK | SSZYSDNQGVJFNA-UHFFFAOYSA-N |
| TotalMolweight | 400.845 |
| Molweight | 400.845 |
| MonoisotopicMass | 400.039688 |
| CLogP | 4.2155 |
| CLogS | -6.977 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 301.95 |
| Relative PSA | 0.35423 |
| 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 | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea | 2 - 1-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off