[(Z)-[5-(4-bromophenyl)-2-(2-cyanoethyl)pyrazol-3-yl]methylideneamino]thiourea
Formula:C14H13N6BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[5-(4-bromophenyl)-2-(2-cyanoethyl)pyrazol-3-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[5-(4-bromophenyl)-2-(2-cyanoethyl)pyrazol-3-yl]methylideneamino]thiourea |
| MolecularFormula | C14H13N6BrS |
| Smiles | NC(N/N=C\c1cc(-c(cc2)ccc2Br)nn1CCC#N)=S |
| InChI | InChI=1S/C14H13BrN6S/c15-11-4-2-10(3-5-11)13-8-12(9-18-19-14(17)22)21(20-13)7-1-6-16/h2-5,8-9H,1,7H2,(H3,17,19,22) |
| InChIK | UQRZALCSMHHSOJ-UHFFFAOYSA-N |
| TotalMolweight | 377.269 |
| Molweight | 377.269 |
| MonoisotopicMass | 376.010575 |
| CLogP | 2.0797 |
| CLogS | -4.724 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 266.29 |
| Relative PSA | 0.36667 |
| PolarSurfaceArea | 124.11 |
| Druglikeness | -3.9331 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - [(Z)-[5-(4-bromophenyl)-2-(2-cyanoethyl)pyrazol-3-yl]methylideneamino]thiourea | 2 - [(Z)-[5-(4-bromophenyl)-2-(2-cyanoethyl)pyrazol-3-yl]methylideneamino]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off