[(E)-(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea
Formula:C26H23N3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea is not a drug-like molecule.
| MolName | [(E)-(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea |
| MolecularFormula | C26H23N3S2 |
| Smiles | NC(N/N=C/C(C=C1Cc2ccccc2)=C(c2ccccc2)SC1c1ccccc1)=S |
| InChI | InChI=1S/C26H23N3S2/c27-26(30)29-28-18-23-17-22(16-19-10-4-1-5-11-19)24(20-12-6-2-7-13-20)31-25(23)21-14-8-3-9-15-21/h1-15,17-18,24H,16H2,(H3,27,29,30)/t24-/m0/s1 |
| InChIK | SHIMQAFXPKRXRL-DEOSSOPVSA-N |
| TotalMolweight | 441.622 |
| Molweight | 441.622 |
| MonoisotopicMass | 441.133337 |
| CLogP | 6.4221 |
| CLogS | -4.912 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 348.11 |
| Relative PSA | 0.24053 |
| PolarSurfaceArea | 107.8 |
| Druglikeness | 4.4168 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| StereoCon | racemate |
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1 - [(E)-(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea | 2 - [(E)-(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea
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