(E)-3-(3-nitrophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
Formula:C16H12N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(3-nitrophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C16H12N4O5S |
| Smiles | [O-][N+](c(cc1)ccc1NC(NC(/C=C/c1cc([N+]([O-])=O)ccc1)=O)=S)=O |
| InChI | InChI=1S/C16H12N4O5S/c21-15(9-4-11-2-1-3-14(10-11)20(24)25)18-16(26)17-12-5-7-13(8-6-12)19(22)23/h1-10H,(H2,17,18,21,26) |
| InChIK | CQJQBUXVVHYRDM-UHFFFAOYSA-N |
| TotalMolweight | 372.36 |
| Molweight | 372.36 |
| MonoisotopicMass | 372.052841 |
| CLogP | 1.4755 |
| CLogS | -4.963 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 280.24 |
| Relative PSA | 0.44533 |
| PolarSurfaceArea | 164.86 |
| Druglikeness | -5.5995 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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