1-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(1,3-thiazol-2-yl)thiourea
Formula:C17H14N4O2S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(1,3-thiazol-2-yl)thiourea is a drug-like molecule.
| MolName | 1-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(1,3-thiazol-2-yl)thiourea |
| MolecularFormula | C17H14N4O2S3 |
| Smiles | O=S(c1ccccc1)(/N=C(\c1ccccc1)/NC(Nc1nccs1)=S)=O |
| InChI | InChI=1S/C17H14N4O2S3/c22-26(23,14-9-5-2-6-10-14)21-15(13-7-3-1-4-8-13)19-16(24)20-17-18-11-12-25-17/h1-12H,(H2,18,19,20,21,24) |
| InChIK | CNUBKVNTKMSLBP-UHFFFAOYSA-N |
| TotalMolweight | 402.522 |
| Molweight | 402.522 |
| MonoisotopicMass | 402.027886 |
| CLogP | 3.8174 |
| CLogS | -4.498 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 294.66 |
| Relative PSA | 0.41519 |
| PolarSurfaceArea | 152.16 |
| Druglikeness | -5.1056 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! thiazol-2-ylamine; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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