[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylideneamino]thiourea
Formula:C18H21N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylideneamino]thiourea |
| MolecularFormula | C18H21N5O3S |
| Smiles | NC(N/N=C\C(CC/C1=C\c2cc([N+]([O-])=O)ccc2)=C1N1CCOCC1)=S |
| InChI | InChI=1S/C18H21N5O3S/c19-18(27)21-20-12-15-5-4-14(17(15)22-6-8-26-9-7-22)10-13-2-1-3-16(11-13)23(24)25/h1-3,10-12H,4-9H2,(H3,19,21,27) |
| InChIK | WBOTVEDWFFIFQY-UHFFFAOYSA-N |
| TotalMolweight | 387.463 |
| Molweight | 387.463 |
| MonoisotopicMass | 387.13651 |
| CLogP | 1.1899 |
| CLogS | -3.924 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 297.87 |
| Relative PSA | 0.36999 |
| PolarSurfaceArea | 140.79 |
| Druglikeness | -1.8624 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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