(E)-3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
Formula:C16H11N3O3Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C16H11N3O3Cl2S |
| Smiles | [O-][N+](c(cc1)ccc1NC(NC(/C=C/c(ccc(Cl)c1)c1Cl)=O)=S)=O |
| InChI | InChI=1S/C16H11Cl2N3O3S/c17-11-3-1-10(14(18)9-11)2-8-15(22)20-16(25)19-12-4-6-13(7-5-12)21(23)24/h1-9H,(H2,19,20,22,25) |
| InChIK | BWXLJXNEHKHCSQ-UHFFFAOYSA-N |
| TotalMolweight | 396.253 |
| Molweight | 396.253 |
| MonoisotopicMass | 394.989816 |
| CLogP | 3.6091 |
| CLogS | -5.975 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 287.41 |
| Relative PSA | 0.32838 |
| PolarSurfaceArea | 119.04 |
| Druglikeness | -5.5047 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide | 2 - (E)-3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off