N-[(Z)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Formula:C17H15N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is a drug-like molecule.
| MolName | N-[(Z)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine |
| MolecularFormula | C17H15N5O2S |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2c(c(CCCC3)c3s3)c3ncn2)cc1)=O |
| InChI | InChI=1S/C17H15N5O2S/c23-22(24)12-7-5-11(6-8-12)9-20-21-16-15-13-3-1-2-4-14(13)25-17(15)19-10-18-16/h5-10H,1-4H2,(H,18,19,21) |
| InChIK | RKIPDJPEXQBYAT-UHFFFAOYSA-N |
| TotalMolweight | 353.405 |
| Molweight | 353.405 |
| MonoisotopicMass | 353.094645 |
| CLogP | 4.9819 |
| CLogS | -6.298 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 262.51 |
| Relative PSA | 0.36452 |
| PolarSurfaceArea | 124.23 |
| Druglikeness | -6.5934 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine | 2 - N-[(Z)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off