(E)-N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
Formula:C23H17N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C23H17N5O3S |
| Smiles | [O-][N+](c1cccc(/C=C/C(NC(Nc(cc2)ccc2-c2nc(cccc3)c3[nH]2)=S)=O)c1)=O |
| InChI | InChI=1S/C23H17N5O3S/c29-21(13-8-15-4-3-5-18(14-15)28(30)31)27-23(32)24-17-11-9-16(10-12-17)22-25-19-6-1-2-7-20(19)26-22/h1-14H,(H,25,26)(H2,24,27,29,32) |
| InChIK | MCAYIGZDDBXICA-UHFFFAOYSA-N |
| TotalMolweight | 443.486 |
| Molweight | 443.486 |
| MonoisotopicMass | 443.10521 |
| CLogP | 3.4693 |
| CLogS | -6.859 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 339.26 |
| Relative PSA | 0.35177 |
| PolarSurfaceArea | 147.72 |
| Druglikeness | -5.2903 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off