1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
Formula:C13H21N4OS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea |
| MolecularFormula | C13H21N4OS2 |
| Smiles | S=C(NCCC[NH+]1CCOCC1)N/N=C\c1cscc1 |
| InChI | InChI=1S/C13H20N4OS2/c19-13(16-15-10-12-2-9-20-11-12)14-3-1-4-17-5-7-18-8-6-17/h2,9-11H,1,3-8H2,(H2,14,16,19)/p+1 |
| InChIK | UOUDWPOYQQHMKJ-UHFFFAOYSA-O |
| TotalMolweight | 313.469 |
| Molweight | 313.469 |
| MonoisotopicMass | 313.115676 |
| CLogP | -0.3186 |
| CLogS | -2.474 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 266.75 |
| Relative PSA | 0.4138 |
| PolarSurfaceArea | 110.42 |
| Druglikeness | 1.394 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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