Chemical : (2-Imino-2,3-dihydro-1,3-thiazol-4-yl)methyl carbamimidothioate
Casrn : 20166-91-0 |
MolName : (2-Imino-2,3-dihydro-1,3-thiazol-4-yl)methyl carbamimidothioate |
MolecularFormula : C5H8N4S2 |
Smiles : NC(SCC(N1)=CSC1=N)=N |
InChI : InChI=1S/C5H8N4S2/c6-4(7)10-1-3-2-11-5(8)9-3/h2H,1H2,(H3,6,7)(H2,8,9) |
InChIK : ZJOZQGURSDEMQX-UHFFFAOYSA-N |
CanonicalSyTyLFy : b7a11e8d7419afec |
TotalMolweight : 188.279 |
Molweight : 188.279 |
MonoisotopicMass : 188.019036 |
CLogP : -0.6464 |
CLogS : -0.942 |
H Acceptors : 4 |
H Donors : 4 |
TotalSurfaceArea : 134.05 |
Relative PSA : 0.6931 |
PolarSurfaceArea : 136.35 |
Druglikeness : 1.5406 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.72727 |
Molecula Flexibility : 0.53631 |
Molecular Complexity : 0.65917 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 3 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |