1-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
Formula:C24H25N5O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea |
| MolecularFormula | C24H25N5O3S |
| Smiles | S=C(NC[C@H]1OCCC1)N/N=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C24H25N5O3S/c33-24(25-15-20-7-4-10-30-20)27-26-14-18-16-29(19-5-2-1-3-6-19)28-23(18)17-8-9-21-22(13-17)32-12-11-31-21/h1-3,5-6,8-9,13-14,16,20H,4,7,10-12,15H2,(H2,25,27,33)/t20-/m0/s1 |
| InChIK | RXLKOZQJIVXZEM-FQEVSTJZSA-N |
| TotalMolweight | 463.561 |
| Molweight | 463.561 |
| MonoisotopicMass | 463.16781 |
| CLogP | 3.0811 |
| CLogS | -5.194 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 359.19 |
| Relative PSA | 0.307 |
| PolarSurfaceArea | 114.02 |
| Druglikeness | -4.1023 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 1-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea | 2 - 1-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
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