1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea
Formula:C13H12N6O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea is a drug-like molecule.
| MolName | 1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea |
| MolecularFormula | C13H12N6O3S |
| Smiles | NNC(N/N=C(\CNC1=O)/C(c2nc(cccc3)c3s2)C1=O)=O |
| InChI | InChI=1S/C13H12N6O3S/c14-17-13(22)19-18-7-5-15-11(21)10(20)9(7)12-16-6-3-1-2-4-8(6)23-12/h1-4,9H,5,14H2,(H,15,21)(H2,17,19,22)/t9-/m0/s1 |
| InChIK | YWYLWUQLRABBMJ-VIFPVBQESA-N |
| TotalMolweight | 332.343 |
| Molweight | 332.343 |
| MonoisotopicMass | 332.069159 |
| CLogP | -0.7086 |
| CLogS | -3.059 |
| H Acceptors | 9 |
| H Donors | 4 |
| TotalSurfaceArea | 234.44 |
| Relative PSA | 0.56138 |
| PolarSurfaceArea | 166.81 |
| Druglikeness | -2.2364 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | hydrazine |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - 1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea | 2 - 1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea
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