(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide
Formula:C21H21N4O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide |
| MolecularFormula | C21H21N4O4ClS |
| Smiles | [O-][N+](c(cc(/C=C/C(NC(Nc1ccc(CN2CCOCC2)cc1)=S)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C21H21ClN4O4S/c22-18-7-3-15(13-19(18)26(28)29)4-8-20(27)24-21(31)23-17-5-1-16(2-6-17)14-25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H2,23,24,27,31) |
| InChIK | HLIVKBUGAIMYNV-UHFFFAOYSA-N |
| TotalMolweight | 460.941 |
| Molweight | 460.941 |
| MonoisotopicMass | 460.097203 |
| CLogP | 1.6685 |
| CLogS | -4.82 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 347.59 |
| Relative PSA | 0.31051 |
| PolarSurfaceArea | 131.51 |
| Druglikeness | -3.8435 |
| Mutagenic | none |
| Tumorigenic | none |
| 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 | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide | 2 - (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide
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