1-cyclohexyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
Formula:C12H17N3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-cyclohexyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-cyclohexyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea |
| MolecularFormula | C12H17N3S2 |
| Smiles | S=C(NC1CCCCC1)N/N=C\c1cccs1 |
| InChI | InChI=1S/C12H17N3S2/c16-12(14-10-5-2-1-3-6-10)15-13-9-11-7-4-8-17-11/h4,7-10H,1-3,5-6H2,(H2,14,15,16) |
| InChIK | JOPFNKJXTOZORD-UHFFFAOYSA-N |
| TotalMolweight | 267.42 |
| Molweight | 267.42 |
| MonoisotopicMass | 267.086387 |
| CLogP | 3.3058 |
| CLogS | -4.398 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 217.39 |
| Relative PSA | 0.38084 |
| PolarSurfaceArea | 96.75 |
| Druglikeness | -0.72639 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| StereoCon |
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