1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2,4-dichlorophenyl)thiourea
Formula:C15H11N3O2Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2,4-dichlorophenyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2,4-dichlorophenyl)thiourea |
| MolecularFormula | C15H11N3O2Cl2S |
| Smiles | S=C(Nc(ccc(Cl)c1)c1Cl)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C15H11Cl2N3O2S/c16-10-2-3-12(11(17)6-10)19-15(23)20-18-7-9-1-4-13-14(5-9)22-8-21-13/h1-7H,8H2,(H2,19,20,23) |
| InChIK | UUXUQSRFRKJBGU-UHFFFAOYSA-N |
| TotalMolweight | 368.243 |
| Molweight | 368.243 |
| MonoisotopicMass | 366.994901 |
| CLogP | 4.9156 |
| CLogS | -6.504 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 264.51 |
| Relative PSA | 0.31163 |
| PolarSurfaceArea | 86.97 |
| Druglikeness | 2.0639 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2,4-dichlorophenyl)thiourea | 2 - 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(2,4-dichlorophenyl)thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off