1-[(Z)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-cyclohexylthiourea
Formula:C24H32N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-cyclohexylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-cyclohexylthiourea |
| MolecularFormula | C24H32N4OS |
| Smiles | S=C(NC1CCCCC1)N/N=C\C(CC/C1=C/c2ccccc2)=C1N1CCOCC1 |
| InChI | InChI=1S/C24H32N4OS/c30-24(26-22-9-5-2-6-10-22)27-25-18-21-12-11-20(17-19-7-3-1-4-8-19)23(21)28-13-15-29-16-14-28/h1,3-4,7-8,17-18,22H,2,5-6,9-16H2,(H2,26,27,30) |
| InChIK | UZSBQDMVGSHROA-UHFFFAOYSA-N |
| TotalMolweight | 424.611 |
| Molweight | 424.611 |
| MonoisotopicMass | 424.229681 |
| CLogP | 4.0187 |
| CLogS | -4.954 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 344.94 |
| Relative PSA | 0.22027 |
| PolarSurfaceArea | 80.98 |
| Druglikeness | -1.0858 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 14 |
| Symmetricatoms | 6 |
| StereoCon |
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1 - 1-[(Z)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-cyclohexylthiourea | 2 - 1-[(Z)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-cyclohexylthiourea
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