1-(2-morpholin-4-ylethyl)-3-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiourea
Formula:C16H21N5O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-morpholin-4-ylethyl)-3-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiourea is a drug-like molecule.
| MolName | 1-(2-morpholin-4-ylethyl)-3-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiourea |
| MolecularFormula | C16H21N5O3S |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(NCCN2CCOCC2)=S)cccc1)=O |
| InChI | InChI=1S/C16H21N5O3S/c22-21(23)15-6-2-1-4-14(15)5-3-7-18-19-16(25)17-8-9-20-10-12-24-13-11-20/h1-7H,8-13H2,(H2,17,19,25) |
| InChIK | UVQHMBCAHRUZBR-UHFFFAOYSA-N |
| TotalMolweight | 363.441 |
| Molweight | 363.441 |
| MonoisotopicMass | 363.13651 |
| CLogP | -0.2775 |
| CLogS | -3.056 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 293.18 |
| Relative PSA | 0.36292 |
| PolarSurfaceArea | 126.8 |
| Druglikeness | -0.60625 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(2-morpholin-4-ylethyl)-3-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiourea | 2 - 1-(2-morpholin-4-ylethyl)-3-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiourea
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