1-benzyl-3-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
Formula:C19H15N4O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-benzyl-3-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]thiourea |
| MolecularFormula | C19H15N4O3ClS |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1-c1ccc(/C=N\NC(NCc2ccccc2)=S)o1)=O |
| InChI | InChI=1S/C19H15ClN4O3S/c20-17-10-14(24(25)26)6-8-16(17)18-9-7-15(27-18)12-22-23-19(28)21-11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H2,21,23,28) |
| InChIK | GLIXSLSZAZCGSN-UHFFFAOYSA-N |
| TotalMolweight | 414.872 |
| Molweight | 414.872 |
| MonoisotopicMass | 414.055338 |
| CLogP | 3.9249 |
| CLogS | -6.793 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 315.71 |
| Relative PSA | 0.33879 |
| PolarSurfaceArea | 127.47 |
| Druglikeness | -0.22333 |
| 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 | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-benzyl-3-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]thiourea | 2 - 1-benzyl-3-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off