1-[(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-3-pyridin-3-ylthiourea
Formula:C21H18N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-3-pyridin-3-ylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-3-pyridin-3-ylthiourea |
| MolecularFormula | C21H18N4OS |
| Smiles | S=C(Nc1cnccc1)N/N=C(/C1)\c(cccc2)c2OC1c1ccccc1 |
| InChI | InChI=1S/C21H18N4OS/c27-21(23-16-9-6-12-22-14-16)25-24-18-13-20(15-7-2-1-3-8-15)26-19-11-5-4-10-17(18)19/h1-12,14,20H,13H2,(H2,23,25,27)/t20-/m1/s1 |
| InChIK | UCLBAUUMUPHAKZ-HXUWFJFHSA-N |
| TotalMolweight | 374.467 |
| Molweight | 374.467 |
| MonoisotopicMass | 374.120131 |
| CLogP | 4.1912 |
| CLogS | -5.114 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 292.9 |
| Relative PSA | 0.28474 |
| PolarSurfaceArea | 90.63 |
| Druglikeness | 1.7185 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - 1-[(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-3-pyridin-3-ylthiourea | 2 - 1-[(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-3-pyridin-3-ylthiourea
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