(E)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
Formula:C16H11N3O4Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C16H11N3O4Cl2S |
| Smiles | [O-][N+](c1cccc(/C=C/C(NC(Nc(cc2Cl)cc(Cl)c2O)=S)=O)c1)=O |
| InChI | InChI=1S/C16H11Cl2N3O4S/c17-12-7-10(8-13(18)15(12)23)19-16(26)20-14(22)5-4-9-2-1-3-11(6-9)21(24)25/h1-8,23H,(H2,19,20,22,26) |
| InChIK | BOGTYCUGFDVCBE-UHFFFAOYSA-N |
| TotalMolweight | 412.252 |
| Molweight | 412.252 |
| MonoisotopicMass | 410.984731 |
| CLogP | 3.2634 |
| CLogS | -5.679 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 293.76 |
| Relative PSA | 0.36588 |
| PolarSurfaceArea | 139.27 |
| Druglikeness | -5.4566 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
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