N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Formula:C15H13N5O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is a drug-like molecule.
| MolName | N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine |
| MolecularFormula | C15H13N5O3S |
| Smiles | [O-][N+](c1ccc(/C=N/Nc2c(c(CCCC3)c3s3)c3ncn2)o1)=O |
| InChI | InChI=1S/C15H13N5O3S/c21-20(22)12-6-5-9(23-12)7-18-19-14-13-10-3-1-2-4-11(10)24-15(13)17-8-16-14/h5-8H,1-4H2,(H,16,17,19) |
| InChIK | HLWPCDZACKSMGW-UHFFFAOYSA-N |
| TotalMolweight | 343.366 |
| Molweight | 343.366 |
| MonoisotopicMass | 343.07391 |
| CLogP | 4.522 |
| CLogS | -6.505 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 252.2 |
| Relative PSA | 0.43537 |
| PolarSurfaceArea | 137.37 |
| Druglikeness | -3.0803 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine | 2 - N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
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