Chemical : (1H-Indol-1-yl)(phenyl)methanethione
Casrn : 61821-53-2 |
MolName : (1H-Indol-1-yl)(phenyl)methanethione |
MolecularFormula : C15H11NS |
Smiles : S=C(c1ccccc1)n(cc1)c2c1cccc2 |
InChI : InChI=1S/C15H11NS/c17-15(13-7-2-1-3-8-13)16-11-10-12-6-4-5-9-14(12)16/h1-11H |
InChIK : VWCPHRGFHODHDA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9dca451a89a42d14 |
TotalMolweight : 237.325 |
Molweight : 237.325 |
MonoisotopicMass : 237.061219 |
CLogP : 3.7858 |
CLogS : -3.159 |
H Acceptors : 1 |
TotalSurfaceArea : 189.53 |
Relative PSA : 0.18398 |
PolarSurfaceArea : 37.02 |
Druglikeness : 0.034012 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.58824 |
Molecula Flexibility : 0.40861 |
Molecular Complexity : 0.73369 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |