1-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
Formula:C25H28N6O4S3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is not a drug-like molecule.
| MolName | 1-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea |
| MolecularFormula | C25H28N6O4S3 |
| Smiles | O=S(c(cc1)ccc1NC(N/N=C\c1c(-c2ccccc2)nc(N2CCOCC2)s1)=S)(N1CCOCC1)=O |
| InChI | InChI=1S/C25H28N6O4S3/c32-38(33,31-12-16-35-17-13-31)21-8-6-20(7-9-21)27-24(36)29-26-18-22-23(19-4-2-1-3-5-19)28-25(37-22)30-10-14-34-15-11-30/h1-9,18H,10-17H2,(H2,27,29,36) |
| InChIK | VDIXZKQAOLVLDJ-UHFFFAOYSA-N |
| TotalMolweight | 572.733 |
| Molweight | 572.733 |
| MonoisotopicMass | 572.133414 |
| CLogP | 3.7617 |
| CLogS | -5.251 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 420.13 |
| Relative PSA | 0.3557 |
| PolarSurfaceArea | 177.1 |
| Druglikeness | 6.4167 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.55263 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 12 |
| Symmetricatoms | 9 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 1-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea | 2 - 1-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
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