1-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-nitrophenyl)thiourea
Formula:C20H16N4O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-nitrophenyl)thiourea is a drug-like molecule.
| MolName | 1-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-nitrophenyl)thiourea |
| MolecularFormula | C20H16N4O4S2 |
| Smiles | [O-][N+](c(cc1)ccc1NC(N/C(/c1ccccc1)=N/S(c1ccccc1)(=O)=O)=S)=O |
| InChI | InChI=1S/C20H16N4O4S2/c25-24(26)17-13-11-16(12-14-17)21-20(29)22-19(15-7-3-1-4-8-15)23-30(27,28)18-9-5-2-6-10-18/h1-14H,(H2,21,22,23,29) |
| InChIK | FJDKEVNBJDVMHZ-UHFFFAOYSA-N |
| TotalMolweight | 440.503 |
| Molweight | 440.503 |
| MonoisotopicMass | 440.061296 |
| CLogP | 2.9724 |
| CLogS | -5.225 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 323.63 |
| Relative PSA | 0.37521 |
| PolarSurfaceArea | 156.85 |
| Druglikeness | -16.717 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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