N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Formula:C21H18N6O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is not a drug-like molecule.
| MolName | N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine |
| MolecularFormula | C21H18N6O2S |
| Smiles | [O-][N+](c(cc1)ccc1-n1c(/C=N\Nc2c(c(CCCC3)c3s3)c3ncn2)ccc1)=O |
| InChI | InChI=1S/C21H18N6O2S/c28-27(29)15-9-7-14(8-10-15)26-11-3-4-16(26)12-24-25-20-19-17-5-1-2-6-18(17)30-21(19)23-13-22-20/h3-4,7-13H,1-2,5-6H2,(H,22,23,25) |
| InChIK | FJSLOQAYHYZTKS-UHFFFAOYSA-N |
| TotalMolweight | 418.48 |
| Molweight | 418.48 |
| MonoisotopicMass | 418.121194 |
| CLogP | 5.2208 |
| CLogS | -8.635 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 311.47 |
| Relative PSA | 0.32928 |
| PolarSurfaceArea | 129.16 |
| Druglikeness | -5.3513 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine | 2 - N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
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