1-(4-piperidin-1-ylsulfonylphenyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea
Formula:C18H21N5O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(4-piperidin-1-ylsulfonylphenyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(4-piperidin-1-ylsulfonylphenyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea |
| MolecularFormula | C18H21N5O2S2 |
| Smiles | O=S(c(cc1)ccc1NC(N/N=C\c1ncccc1)=S)(N1CCCCC1)=O |
| InChI | InChI=1S/C18H21N5O2S2/c24-27(25,23-12-4-1-5-13-23)17-9-7-15(8-10-17)21-18(26)22-20-14-16-6-2-3-11-19-16/h2-3,6-11,14H,1,4-5,12-13H2,(H2,21,22,26) |
| InChIK | VRKITJHLGBFEGG-UHFFFAOYSA-N |
| TotalMolweight | 403.53 |
| Molweight | 403.53 |
| MonoisotopicMass | 403.113665 |
| CLogP | 2.8521 |
| CLogS | -3.645 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 306.35 |
| Relative PSA | 0.34448 |
| PolarSurfaceArea | 127.16 |
| Druglikeness | 3.2137 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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