1-[(Z)-(2-iodophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
Formula:C14H20N4OIS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(2-iodophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(2-iodophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea |
| MolecularFormula | C14H20N4OIS |
| Smiles | S=C(NCC[NH+]1CCOCC1)N/N=C\c(cccc1)c1I |
| InChI | InChI=1S/C14H19IN4OS/c15-13-4-2-1-3-12(13)11-17-18-14(21)16-5-6-19-7-9-20-10-8-19/h1-4,11H,5-10H2,(H2,16,18,21)/p+1 |
| InChIK | FEBNSPUTVORKPM-UHFFFAOYSA-O |
| TotalMolweight | 419.306 |
| Molweight | 419.306 |
| MonoisotopicMass | 419.040254 |
| CLogP | -0.1203 |
| CLogS | -3.32 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 283.33 |
| Relative PSA | 0.31772 |
| PolarSurfaceArea | 82.18 |
| Druglikeness | 0.89534 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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 |
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