(3Z)-1-benzyl-3-[5-(4-nitrophenyl)imino-4-phenyl-1,2,4-dithiazolidin-3-ylidene]urea
Formula:C22H17N5O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3Z)-1-benzyl-3-[5-(4-nitrophenyl)imino-4-phenyl-1,2,4-dithiazolidin-3-ylidene]urea is a drug-like molecule.
| MolName | (3Z)-1-benzyl-3-[5-(4-nitrophenyl)imino-4-phenyl-1,2,4-dithiazolidin-3-ylidene]urea |
| MolecularFormula | C22H17N5O3S2 |
| Smiles | [O-][N+](c(cc1)ccc1/N=C(/N1c2ccccc2)\SS/C1=N\C(NCc1ccccc1)=O)=O |
| InChI | InChI=1S/C22H17N5O3S2/c28-20(23-15-16-7-3-1-4-8-16)25-22-26(18-9-5-2-6-10-18)21(31-32-22)24-17-11-13-19(14-12-17)27(29)30/h1-14H,15H2,(H,23,28) |
| InChIK | OLYCCRXTGOIHKW-UHFFFAOYSA-N |
| TotalMolweight | 463.541 |
| Molweight | 463.541 |
| MonoisotopicMass | 463.07728 |
| CLogP | 4.2993 |
| CLogS | -7.45 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 337.14 |
| Relative PSA | 0.34546 |
| PolarSurfaceArea | 153.48 |
| Druglikeness | -3.2195 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (3Z)-1-benzyl-3-[5-(4-nitrophenyl)imino-4-phenyl-1,2,4-dithiazolidin-3-ylidene]urea | 2 - (3Z)-1-benzyl-3-[5-(4-nitrophenyl)imino-4-phenyl-1,2,4-dithiazolidin-3-ylidene]urea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off