Chemical : (Hydroxymethyl)thiourea
Casrn : 1000-83-5 |
MolName : (Hydroxymethyl)thiourea |
MolecularFormula : C2H6N2OS |
Smiles : N=C(NCO)S |
InChI : InChI=1S/C2H6N2OS/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6) |
InChIK : CALBDOUFMLLGQH-UHFFFAOYSA-N |
CanonicalSyTyLFy : f92326f61b6ad628 |
TotalMolweight : 106.149 |
Molweight : 106.149 |
MonoisotopicMass : 106.020083 |
CLogP : -0.8511 |
CLogS : -1.043 |
H Acceptors : 3 |
H Donors : 3 |
TotalSurfaceArea : 81.24 |
Relative PSA : 0.77265 |
PolarSurfaceArea : 94.91 |
Druglikeness : -2.264 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : formaldehyde aduct |
Shape Index : 0.83333 |
Molecula Flexibility : 0.64243 |
Molecular Complexity : 0.80472 |
Fragments : 1 |
Non HAtoms : 6 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Sp3Atoms : 3 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |