1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
Formula:C21H21N5O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea |
| MolecularFormula | C21H21N5O2S2 |
| Smiles | O=S(CC1)(C[C@@H]1NC(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)=S)=O |
| InChI | InChI=1S/C21H21N5O2S2/c27-30(28)12-11-18(15-30)23-21(29)24-22-13-17-14-26(19-9-5-2-6-10-19)25-20(17)16-7-3-1-4-8-16/h1-10,13-14,18H,11-12,15H2,(H2,23,24,29)/t18-/m0/s1 |
| InChIK | HKVHJAUEZIXPMM-SFHVURJKSA-N |
| TotalMolweight | 439.563 |
| Molweight | 439.563 |
| MonoisotopicMass | 439.113665 |
| CLogP | 2.1662 |
| CLogS | -4.871 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 329.99 |
| Relative PSA | 0.32986 |
| PolarSurfaceArea | 128.85 |
| Druglikeness | 2.3217 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 2 |
| StereoCon | this enantiomer |
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1 - 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea | 2 - 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
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