Chemical : (2-{[(5-Methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)carbamodithioic acid
Casrn : 55317-80-1 |
MolName : (2-{[(5-Methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)carbamodithioic acid |
MolecularFormula : C8H13N3S3 |
Smiles : Cc1c(CSCCNC(S)=S)nc[nH]1 |
InChI : InChI=1S/C8H13N3S3/c1-6-7(11-5-10-6)4-14-3-2-9-8(12)13/h5H,2-4H2,1H3,(H,10,11)(H2,9,12,13) |
InChIK : DJFNUVQFNPDLFL-UHFFFAOYSA-N |
CanonicalSyTyLFy : da6c96b692cd427 |
TotalMolweight : 247.41 |
Molweight : 247.41 |
MonoisotopicMass : 247.027157 |
CLogP : 0.9598 |
CLogS : -3.355 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 192.65 |
Relative PSA : 0.54254 |
PolarSurfaceArea : 136.9 |
Druglikeness : -0.4375 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.75456 |
Molecular Complexity : 0.48589 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 7 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
2 Click to Load Molecule - (2-{[(5-Methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)carbamodithioic acid
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