1-(2-morpholin-4-ylethyl)-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea
Formula:C21H24N6OS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-morpholin-4-ylethyl)-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2-morpholin-4-ylethyl)-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea |
| MolecularFormula | C21H24N6OS2 |
| Smiles | S=C(NCCN1CCOCC1)N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1 |
| InChI | InChI=1S/C21H24N6OS2/c29-21(22-8-9-26-10-12-28-13-11-26)24-23-15-17-16-27(18-5-2-1-3-6-18)25-20(17)19-7-4-14-30-19/h1-7,14-16H,8-13H2,(H2,22,24,29) |
| InChIK | XVHCRBKHYNBIRI-UHFFFAOYSA-N |
| TotalMolweight | 440.595 |
| Molweight | 440.595 |
| MonoisotopicMass | 440.145299 |
| CLogP | 2.4948 |
| CLogS | -3.738 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 346.43 |
| Relative PSA | 0.32959 |
| PolarSurfaceArea | 127.04 |
| Druglikeness | 6.8018 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-(2-morpholin-4-ylethyl)-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea | 2 - 1-(2-morpholin-4-ylethyl)-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea
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