1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
Formula:C14H19N4OCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea |
| MolecularFormula | C14H19N4OCl2S |
| Smiles | S=C(NCC[NH+]1CCOCC1)N/N=C\c1cccc(Cl)c1Cl |
| InChI | InChI=1S/C14H18Cl2N4OS/c15-12-3-1-2-11(13(12)16)10-18-19-14(22)17-4-5-20-6-8-21-9-7-20/h1-3,10H,4-9H2,(H2,17,19,22)/p+1 |
| InChIK | YTJYHTFTSFNNHJ-UHFFFAOYSA-O |
| TotalMolweight | 362.304 |
| Molweight | 362.304 |
| MonoisotopicMass | 361.06566 |
| CLogP | 0.6546 |
| CLogS | -3.776 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 287.89 |
| Relative PSA | 0.31269 |
| PolarSurfaceArea | 82.18 |
| Druglikeness | 0.43321 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea | 2 - 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off