Chemical : 5-[(2E)-2-(Methylimino)propylidene]-4-phenyl-1,2,4-dithiazolidine-3-thione
Casrn : 62398-88-3 | ||||||
MolName : 5-[(2E)-2-(Methylimino)propylidene]-4-phenyl-1,2,4-dithiazolidine-3-thione | ||||||
MolecularFormula : C12H12N2S3 | ||||||
Smiles : C/C(/C=C(N1c2ccccc2)SSC1=S)=N\C | ||||||
InChI : InChI=1S/C12H12N2S3/c1-9(13-2)8-11-14(12(15)17-16-11)10-6-4-3-5-7-10/h3-8H,1-2H3 | ||||||
InChIK : WBBOISUPUZJNFN-UHFFFAOYSA-N | ||||||
CanonicalSyTyLFy : d97c65461124ac02 | ||||||
TotalMolweight : 280.439 | ||||||
Molweight : 280.439 | ||||||
MonoisotopicMass : 280.016258 | ||||||
CLogP : 2.8717 | ||||||
CLogS : -4.696 | ||||||
H Acceptors : 2 | ||||||
TotalSurfaceArea : 209.95 | ||||||
Relative PSA : 0.37171 | ||||||
PolarSurfaceArea : 98.29 | ||||||
Druglikeness : 0.70227 | ||||||
Mutagenic : none | ||||||
Tumorigenic : high | ||||||
Reproductive Effective : high | ||||||
Irritant : high | ||||||
Nasty Functions : polar activated DB | ||||||
Shape Index : 0.58824 | ||||||
Molecula Flexibility : 0.33698 | ||||||
Molecular Complexity : 0.72323 | ||||||
Fragments : 1 | ||||||
Non HAtoms : 17 | ||||||
NonCHAtoms : 5 | ||||||
Electronegative Atoms : 5 | ||||||
Rotatable Bond : 2 | ||||||
Rings Closures : 2 | ||||||
Small Rings : 2 | ||||||
Aromatic Rings : 1 | ||||||
Aromatic Atoms : 6 | ||||||
Sp3Atoms : 5 | ||||||
Symmetricatoms : 2 | ||||||
BasicNitrogens : 1 | ||||||
StereoCon : | ||||||
Casrn : 62398-88-3 | ||||||
MolName : 5-[(2E)-2-(Methylimino)propylidene]-4-phenyl-1,2,4-dithiazolidine-3-thione | ||||||
MolecularFormula : C12H12N2S3 | ||||||
Smiles : C/C(/C=C(N1c2ccccc2)SSC1=S)=N\C | ||||||
InChI : InChI=1S/C12H12N2S3/c1-9(13-2)8-11-14(12(15)17-16-11)10-6-4-3-5-7-10/h3-8H,1-2H3 | ||||||
InChIK : WBBOISUPUZJNFN-UHFFFAOYSA-N | ||||||
CanonicalSyTyLFy : d97c65461124ac02 | ||||||
TotalMolweight : 280.439 | ||||||
Molweight : 280.439 | ||||||
MonoisotopicMass : 280.016258 | ||||||
CLogP : 2.8717 | ||||||
CLogS : -4.696 | ||||||
H Acceptors : 2 | ||||||
TotalSurfaceArea : 209.95 | ||||||
Relative PSA : 0.37171 | ||||||
PolarSurfaceArea : 98.29 | ||||||
Druglikeness : 0.70227 | ||||||
Mutagenic : none | ||||||
Tumorigenic : high | ||||||
Reproductive Effective : high | ||||||
Irritant : high | ||||||
Nasty Functions : polar activated DB | ||||||
Shape Index : 0.58824 | ||||||
Molecula Flexibility : 0.33698 | ||||||
Molecular Complexity : 0.72323 | ||||||
Fragments : 1 | ||||||
Non HAtoms : 17 | ||||||
NonCHAtoms : 5 | ||||||
Electronegative Atoms : 5 | ||||||
Rotatable Bond : 2 | ||||||
Rings Closures : 2 | ||||||
Small Rings : 2 | ||||||
Aromatic Rings : 1 | ||||||
Aromatic Atoms : 6 | ||||||
Sp3Atoms : 5 | ||||||
Symmetricatoms : 2 | ||||||
BasicNitrogens : 1 | ||||||
StereoCon : | ||||||
Casrn : 62398-88-3 |
MolName : 5-[(2E)-2-(Methylimino)propylidene]-4-phenyl-1,2,4-dithiazolidine-3-thione |
MolecularFormula : C12H12N2S3 |
Smiles : C/C(/C=C(N1c2ccccc2)SSC1=S)=N\C |
InChI : InChI=1S/C12H12N2S3/c1-9(13-2)8-11-14(12(15)17-16-11)10-6-4-3-5-7-10/h3-8H,1-2H3 |
InChIK : WBBOISUPUZJNFN-UHFFFAOYSA-N |
CanonicalSyTyLFy : d97c65461124ac02 |
TotalMolweight : 280.439 |
Molweight : 280.439 |
MonoisotopicMass : 280.016258 |
CLogP : 2.8717 |
CLogS : -4.696 |
H Acceptors : 2 |
TotalSurfaceArea : 209.95 |
Relative PSA : 0.37171 |
PolarSurfaceArea : 98.29 |
Druglikeness : 0.70227 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : polar activated DB |
Shape Index : 0.58824 |
Molecula Flexibility : 0.33698 |
Molecular Complexity : 0.72323 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
2 Click to Load Molecule - 5-[(2E)-2-(Methylimino)propylidene]-4-phenyl-1,2,4-dithiazolidine-3-thione
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