1-[(Z)-pyridin-3-ylmethylideneamino]-3-[4-[[(Z)-pyridin-3-ylmethylideneamino]carbamothioylamino]piperazin-1-yl]thiourea
Formula:C18H22N10S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-pyridin-3-ylmethylideneamino]-3-[4-[[(Z)-pyridin-3-ylmethylideneamino]carbamothioylamino]piperazin-1-yl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-pyridin-3-ylmethylideneamino]-3-[4-[[(Z)-pyridin-3-ylmethylideneamino]carbamothioylamino]piperazin-1-yl]thiourea |
| MolecularFormula | C18H22N10S2 |
| Smiles | S=C(NN(CC1)CCN1NC(N/N=C\c1cnccc1)=S)N/N=C\c1cnccc1 |
| InChI | InChI=1S/C18H22N10S2/c29-17(23-21-13-15-3-1-5-19-11-15)25-27-7-9-28(10-8-27)26-18(30)24-22-14-16-4-2-6-20-12-16/h1-6,11-14H,7-10H2,(H2,23,25,29)(H2,24,26,30) |
| InChIK | CAMCBUSUWHFRMU-UHFFFAOYSA-N |
| TotalMolweight | 442.575 |
| Molweight | 442.575 |
| MonoisotopicMass | 442.14703 |
| CLogP | -0.3406 |
| CLogS | -3.264 |
| H Acceptors | 10 |
| H Donors | 4 |
| TotalSurfaceArea | 353.46 |
| Relative PSA | 0.43541 |
| PolarSurfaceArea | 169.28 |
| Druglikeness | 4.9853 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 16 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 1-[(Z)-pyridin-3-ylmethylideneamino]-3-[4-[[(Z)-pyridin-3-ylmethylideneamino]carbamothioylamino]piperazin-1-yl]thiourea | 2 - 1-[(Z)-pyridin-3-ylmethylideneamino]-3-[4-[[(Z)-pyridin-3-ylmethylideneamino]carbamothioylamino]piperazin-1-yl]thiourea
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