1-(3-nitrophenyl)-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea
Formula:C21H18N4O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1-(3-nitrophenyl)-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea is a drug-like molecule.
| MolName | 1-(3-nitrophenyl)-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea |
| MolecularFormula | C21H18N4O3S2 |
| Smiles | [O-][N+](c1cccc(NC(NNC([C@H](c2ccccc2)Sc2ccccc2)=O)=S)c1)=O |
| InChI | InChI=1S/C21H18N4O3S2/c26-20(23-24-21(29)22-16-10-7-11-17(14-16)25(27)28)19(15-8-3-1-4-9-15)30-18-12-5-2-6-13-18/h1-14,19H,(H,23,26)(H2,22,24,29)/t19-/m0/s1 |
| InChIK | VEMLELFPWNUYAF-IBGZPJMESA-N |
| TotalMolweight | 438.531 |
| Molweight | 438.531 |
| MonoisotopicMass | 438.082031 |
| CLogP | 3.1583 |
| CLogS | -6.038 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 331.28 |
| Relative PSA | 0.37228 |
| PolarSurfaceArea | 156.37 |
| Druglikeness | -0.8762 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - 1-(3-nitrophenyl)-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea | 2 - 1-(3-nitrophenyl)-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea
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