1-cyclohexyl-3-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea
Formula:C30H31N5OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-cyclohexyl-3-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-cyclohexyl-3-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea |
| MolecularFormula | C30H31N5OS |
| Smiles | S=C(NC1CCCCC1)N/N=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C30H31N5OS/c37-30(32-26-12-6-2-7-13-26)33-31-20-25-21-35(27-14-8-3-9-15-27)34-29(25)24-16-18-28(19-17-24)36-22-23-10-4-1-5-11-23/h1,3-5,8-11,14-21,26H,2,6-7,12-13,22H2,(H2,32,33,37) |
| InChIK | BZCULDIKDOCQDJ-UHFFFAOYSA-N |
| TotalMolweight | 509.676 |
| Molweight | 509.676 |
| MonoisotopicMass | 509.22493 |
| CLogP | 5.7063 |
| CLogS | -7.242 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 412.45 |
| Relative PSA | 0.21886 |
| PolarSurfaceArea | 95.56 |
| Druglikeness | -1.3217 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.56757 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 9 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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