1-[(Z)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-fluorophenyl)thiourea
Formula:C19H16N4ClFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-fluorophenyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-fluorophenyl)thiourea |
| MolecularFormula | C19H16N4ClFS |
| Smiles | Fc(cccc1)c1NC(N/N=C\c1cccn1Cc(cc1)ccc1Cl)=S |
| InChI | InChI=1S/C19H16ClFN4S/c20-15-9-7-14(8-10-15)13-25-11-3-4-16(25)12-22-24-19(26)23-18-6-2-1-5-17(18)21/h1-12H,13H2,(H2,23,24,26) |
| InChIK | ZPXYVVWFMUYGTR-UHFFFAOYSA-N |
| TotalMolweight | 386.881 |
| Molweight | 386.881 |
| MonoisotopicMass | 386.076821 |
| CLogP | 4.5658 |
| CLogS | -4.872 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 297.9 |
| Relative PSA | 0.23263 |
| PolarSurfaceArea | 73.44 |
| Druglikeness | 3.3744 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-fluorophenyl)thiourea | 2 - 1-[(Z)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-fluorophenyl)thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off