(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
Formula:C14H10N3O3ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C14H10N3O3ClS2 |
| Smiles | [O-][N+](c(cc(cc1)NC(NC(/C=C/c2cccs2)=O)=S)c1Cl)=O |
| InChI | InChI=1S/C14H10ClN3O3S2/c15-11-5-3-9(8-12(11)18(20)21)16-14(22)17-13(19)6-4-10-2-1-7-23-10/h1-8H,(H2,16,17,19,22) |
| InChIK | SZJOXFUYGOZDST-UHFFFAOYSA-N |
| TotalMolweight | 367.836 |
| Molweight | 367.836 |
| MonoisotopicMass | 366.985209 |
| CLogP | 2.8697 |
| CLogS | -5.249 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 267.93 |
| Relative PSA | 0.42825 |
| PolarSurfaceArea | 147.28 |
| Druglikeness | -3.436 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide | 2 - (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
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