1-[(Z)-N-(naphthalen-2-ylsulfonylmethyl)-C-phenylcarbonimidoyl]-3-phenylthiourea
Formula:C25H21N3O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-N-(naphthalen-2-ylsulfonylmethyl)-C-phenylcarbonimidoyl]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-N-(naphthalen-2-ylsulfonylmethyl)-C-phenylcarbonimidoyl]-3-phenylthiourea |
| MolecularFormula | C25H21N3O2S2 |
| Smiles | O=S(C/N=C(/c1ccccc1)\NC(Nc1ccccc1)=S)(c1cc2ccccc2cc1)=O |
| InChI | InChI=1S/C25H21N3O2S2/c29-32(30,23-16-15-19-9-7-8-12-21(19)17-23)18-26-24(20-10-3-1-4-11-20)28-25(31)27-22-13-5-2-6-14-22/h1-17H,18H2,(H2,26,27,28,31) |
| InChIK | BANVLVBEXQLPPY-UHFFFAOYSA-N |
| TotalMolweight | 459.593 |
| Molweight | 459.593 |
| MonoisotopicMass | 459.107517 |
| CLogP | 4.7321 |
| CLogS | -7.484 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 348.32 |
| Relative PSA | 0.26128 |
| PolarSurfaceArea | 111.03 |
| Druglikeness | -1.4282 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| BasicNitrogens | 1 |
| StereoCon |
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