N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
Formula:C21H16N4O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide is a drug-like molecule.
| MolName | N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide |
| MolecularFormula | C21H16N4O5S |
| Smiles | [O-][N+](c1cccc(/C=C/C(NC(Nc(cc2)ccc2NC(c2ccco2)=O)=S)=O)c1)=O |
| InChI | InChI=1S/C21H16N4O5S/c26-19(11-6-14-3-1-4-17(13-14)25(28)29)24-21(31)23-16-9-7-15(8-10-16)22-20(27)18-5-2-12-30-18/h1-13H,(H,22,27)(H2,23,24,26,31) |
| InChIK | KWNHGCFDLWNRHU-UHFFFAOYSA-N |
| TotalMolweight | 436.447 |
| Molweight | 436.447 |
| MonoisotopicMass | 436.084141 |
| CLogP | 2.7333 |
| CLogS | -5.697 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 335.23 |
| Relative PSA | 0.39671 |
| PolarSurfaceArea | 161.28 |
| Druglikeness | -4.9025 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide | 2 - N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off