1-[(Z)-N-(benzenesulfonylmethyl)-C-phenylcarbonimidoyl]-3-(4-bromophenyl)thiourea
Formula:C21H18N3O2BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-N-(benzenesulfonylmethyl)-C-phenylcarbonimidoyl]-3-(4-bromophenyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-N-(benzenesulfonylmethyl)-C-phenylcarbonimidoyl]-3-(4-bromophenyl)thiourea |
| MolecularFormula | C21H18N3O2BrS2 |
| Smiles | O=S(C/N=C(/c1ccccc1)\NC(Nc(cc1)ccc1Br)=S)(c1ccccc1)=O |
| InChI | InChI=1S/C21H18BrN3O2S2/c22-17-11-13-18(14-12-17)24-21(28)25-20(16-7-3-1-4-8-16)23-15-29(26,27)19-9-5-2-6-10-19/h1-14H,15H2,(H2,23,24,25,28) |
| InChIK | CMMXUZJXXVZVTH-UHFFFAOYSA-N |
| TotalMolweight | 488.429 |
| Molweight | 488.429 |
| MonoisotopicMass | 487.002378 |
| CLogP | 4.2629 |
| CLogS | -6.712 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 332.35 |
| Relative PSA | 0.27384 |
| PolarSurfaceArea | 111.03 |
| Druglikeness | -8.6028 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| BasicNitrogens | 1 |
| StereoCon |
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