Chemical : (2,5-Dimethyl-1,4-phenylene)bis(methylene) dicarbamimidothioate--hydrogen chloride (1/1)
Casrn : 6746-80-1 |
MolName : (2,5-Dimethyl-1,4-phenylene)bis(methylene) dicarbamimidothioate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C12H18N4S2 |
Smiles : Cc1cc(CSC(N)=N)c(C)cc1CSC(N)=N.Cl |
InChI : InChI=1S/C12H18N4S2.ClH/c1-7-3-10(6-18-12(15)16)8(2)4-9(7)5-17-11(13)14;/h3-4H,5-6H2,1-2H3,(H3,13,14)(H3,15,16);1H |
InChIK : QLRJCTSZAWTPAA-UHFFFAOYSA-N |
CanonicalSyTyLFy : be63eccccc36d9e |
TotalMolweight : 318.896 |
Molweight : 282.435 |
MonoisotopicMass : 282.097286 |
CLogP : 1.0262 |
CLogS : -3.28 |
H Acceptors : 4 |
H Donors : 4 |
TotalSurfaceArea : 217.94 |
Relative PSA : 0.44379 |
PolarSurfaceArea : 150.34 |
Druglikeness : -0.54314 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.5911 |
Molecular Complexity : 0.69862 |
Fragments : 2 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 9 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
2 Click to Load Molecule - (2,5-Dimethyl-1,4-phenylene)bis(methylene) dicarbamimidothioate--hydrogen chloride (1/1)
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