1-cyclohexyl-3-[1-(4-nitrophenyl)ethenylamino]thiourea
Formula:C15H20N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-cyclohexyl-3-[1-(4-nitrophenyl)ethenylamino]thiourea is a drug-like molecule.
| MolName | 1-cyclohexyl-3-[1-(4-nitrophenyl)ethenylamino]thiourea |
| MolecularFormula | C15H20N4O2S |
| Smiles | C=C(c(cc1)ccc1[N+]([O-])=O)NNC(NC1CCCCC1)=S |
| InChI | InChI=1S/C15H20N4O2S/c1-11(12-7-9-14(10-8-12)19(20)21)17-18-15(22)16-13-5-3-2-4-6-13/h7-10,13,17H,1-6H2,(H2,16,18,22) |
| InChIK | UZVFAKHDEIOWCT-UHFFFAOYSA-N |
| TotalMolweight | 320.416 |
| Molweight | 320.416 |
| MonoisotopicMass | 320.130696 |
| CLogP | 1.4463 |
| CLogS | -4.762 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 254.57 |
| Relative PSA | 0.36454 |
| PolarSurfaceArea | 114 |
| Druglikeness | -11.921 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-cyclohexyl-3-[1-(4-nitrophenyl)ethenylamino]thiourea | 2 - 1-cyclohexyl-3-[1-(4-nitrophenyl)ethenylamino]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off