1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
Formula:C16H22N4O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea |
| MolecularFormula | C16H22N4O3S |
| Smiles | S=C(NCCCN1CCOCC1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C16H22N4O3S/c24-16(17-4-1-5-20-6-8-21-9-7-20)19-18-11-13-2-3-14-15(10-13)23-12-22-14/h2-3,10-11H,1,4-9,12H2,(H2,17,19,24) |
| InChIK | BVFVUUHNPCFEAW-UHFFFAOYSA-N |
| TotalMolweight | 350.442 |
| Molweight | 350.442 |
| MonoisotopicMass | 350.141261 |
| CLogP | 2.1181 |
| CLogS | -3.285 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 277.03 |
| Relative PSA | 0.34646 |
| PolarSurfaceArea | 99.44 |
| Druglikeness | 4.2266 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea | 2 - 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
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