1-[(Z)-(3-bromophenyl)methylideneamino]-3-cyclohexylthiourea
Formula:C14H18N3BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(3-bromophenyl)methylideneamino]-3-cyclohexylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-(3-bromophenyl)methylideneamino]-3-cyclohexylthiourea |
| MolecularFormula | C14H18N3BrS |
| Smiles | S=C(NC1CCCCC1)N/N=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C14H18BrN3S/c15-12-6-4-5-11(9-12)10-16-18-14(19)17-13-7-2-1-3-8-13/h4-6,9-10,13H,1-3,7-8H2,(H2,17,18,19) |
| InChIK | BWLBOCCGQHQQRF-UHFFFAOYSA-N |
| TotalMolweight | 340.288 |
| Molweight | 340.288 |
| MonoisotopicMass | 339.040478 |
| CLogP | 4.1644 |
| CLogS | -5.222 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 240.08 |
| Relative PSA | 0.26004 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | -4.4207 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 1-[(Z)-(3-bromophenyl)methylideneamino]-3-cyclohexylthiourea | 2 - 1-[(Z)-(3-bromophenyl)methylideneamino]-3-cyclohexylthiourea
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