1-[(Z)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
Formula:C18H22N4O2BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea |
| MolecularFormula | C18H22N4O2BrS |
| Smiles | S=C(NCC[NH+]1CCOCC1)N/N=C\c1ccc(-c(cccc2)c2Br)o1 |
| InChI | InChI=1S/C18H21BrN4O2S/c19-16-4-2-1-3-15(16)17-6-5-14(25-17)13-21-22-18(26)20-7-8-23-9-11-24-12-10-23/h1-6,13H,7-12H2,(H2,20,22,26)/p+1 |
| InChIK | LPGGNWLYSUHQPS-UHFFFAOYSA-O |
| TotalMolweight | 438.369 |
| Molweight | 438.369 |
| MonoisotopicMass | 437.064682 |
| CLogP | 1.1067 |
| CLogS | -4.598 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 325.13 |
| Relative PSA | 0.32027 |
| PolarSurfaceArea | 95.32 |
| Druglikeness | 0.97128 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-[(Z)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea | 2 - 1-[(Z)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
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