3-[(E)-N-(benzenesulfonylmethyl)-C-phenylcarbonimidoyl]-1,1-diphenylthiourea
Formula:C27H23N3O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-N-(benzenesulfonylmethyl)-C-phenylcarbonimidoyl]-1,1-diphenylthiourea is a drug-like molecule.
| MolName | 3-[(E)-N-(benzenesulfonylmethyl)-C-phenylcarbonimidoyl]-1,1-diphenylthiourea |
| MolecularFormula | C27H23N3O2S2 |
| Smiles | O=S(C/N=C(\c1ccccc1)/NC(N(c1ccccc1)c1ccccc1)=S)(c1ccccc1)=O |
| InChI | InChI=1S/C27H23N3O2S2/c31-34(32,25-19-11-4-12-20-25)21-28-26(22-13-5-1-6-14-22)29-27(33)30(23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-20H,21H2,(H,28,29,33) |
| InChIK | BWZPBIVPEYKSLD-UHFFFAOYSA-N |
| TotalMolweight | 485.631 |
| Molweight | 485.631 |
| MonoisotopicMass | 485.123167 |
| CLogP | 4.4461 |
| CLogS | -7.874 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 372.32 |
| Relative PSA | 0.2232 |
| PolarSurfaceArea | 102.24 |
| Druglikeness | -9.0013 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 13 |
| BasicNitrogens | 1 |
| StereoCon |
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