1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
Formula:C21H20N6O4S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea |
| MolecularFormula | C21H20N6O4S2 |
| Smiles | [O-][N+](c1cccc(-c(c(/C=N\NC(N[C@H](CC2)CS2(=O)=O)=S)c2)nn2-c2ccccc2)c1)=O |
| InChI | InChI=1S/C21H20N6O4S2/c28-27(29)19-8-4-5-15(11-19)20-16(13-26(25-20)18-6-2-1-3-7-18)12-22-24-21(32)23-17-9-10-33(30,31)14-17/h1-8,11-13,17H,9-10,14H2,(H2,23,24,32)/t17-/m0/s1 |
| InChIK | CEPDNYZBGLJOKT-KRWDZBQOSA-N |
| TotalMolweight | 484.56 |
| Molweight | 484.56 |
| MonoisotopicMass | 484.098744 |
| CLogP | 1.2446 |
| CLogS | -5.331 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 353.66 |
| Relative PSA | 0.3938 |
| PolarSurfaceArea | 174.67 |
| Druglikeness | -3.2379 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea | 2 - 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off