2-[3-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
Formula:C21H13N4O2BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[3-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile is a drug-like molecule.
| MolName | 2-[3-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile |
| MolecularFormula | C21H13N4O2BrS |
| Smiles | N#CCn1c(cccc2)c2c(/C=C(\C(NC(N2c3cccc(Br)c3)=S)=O)/C2=O)c1 |
| InChI | InChI=1S/C21H13BrN4O2S/c22-14-4-3-5-15(11-14)26-20(28)17(19(27)24-21(26)29)10-13-12-25(9-8-23)18-7-2-1-6-16(13)18/h1-7,10-12H,9H2,(H,24,27,29) |
| InChIK | JFCQKMRTGVEOQA-UHFFFAOYSA-N |
| TotalMolweight | 465.33 |
| Molweight | 465.33 |
| MonoisotopicMass | 463.994257 |
| CLogP | 2.9149 |
| CLogS | -5.146 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 312.1 |
| Relative PSA | 0.28683 |
| PolarSurfaceArea | 110.22 |
| Druglikeness | -1.5567 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[3-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile | 2 - 2-[3-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
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