1-[(Z)-(3-nitrophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
Formula:C16H16N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(3-nitrophenyl)methylideneamino]-3-(2-phenylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(3-nitrophenyl)methylideneamino]-3-(2-phenylethyl)thiourea |
| MolecularFormula | C16H16N4O2S |
| Smiles | [O-][N+](c1cccc(/C=N\NC(NCCc2ccccc2)=S)c1)=O |
| InChI | InChI=1S/C16H16N4O2S/c21-20(22)15-8-4-7-14(11-15)12-18-19-16(23)17-10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H2,17,19,23) |
| InChIK | JZJQAKBWSZFDHE-UHFFFAOYSA-N |
| TotalMolweight | 328.395 |
| Molweight | 328.395 |
| MonoisotopicMass | 328.099396 |
| CLogP | 2.8101 |
| CLogS | -4.709 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 264.6 |
| Relative PSA | 0.35091 |
| PolarSurfaceArea | 114.33 |
| Druglikeness | -2.3628 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-(3-nitrophenyl)methylideneamino]-3-(2-phenylethyl)thiourea | 2 - 1-[(Z)-(3-nitrophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off