(E)-3-(4-chloro-3-nitrophenyl)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]prop-2-enamide
Formula:C16H10N3O4Cl3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-chloro-3-nitrophenyl)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chloro-3-nitrophenyl)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C16H10N3O4Cl3S |
| Smiles | [O-][N+](c(cc(/C=C/C(NC(Nc(cc1Cl)cc(Cl)c1O)=S)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C16H10Cl3N3O4S/c17-10-3-1-8(5-13(10)22(25)26)2-4-14(23)21-16(27)20-9-6-11(18)15(24)12(19)7-9/h1-7,24H,(H2,20,21,23,27) |
| InChIK | SDKBKMDPDPIGSO-UHFFFAOYSA-N |
| TotalMolweight | 446.697 |
| Molweight | 446.697 |
| MonoisotopicMass | 444.945758 |
| CLogP | 3.8694 |
| CLogS | -6.415 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 309.18 |
| Relative PSA | 0.34763 |
| PolarSurfaceArea | 139.27 |
| Druglikeness | -5.4566 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| 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)-3-(4-chloro-3-nitrophenyl)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]prop-2-enamide | 2 - (E)-3-(4-chloro-3-nitrophenyl)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]prop-2-enamide
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