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1000 83 5 | Cheminformatics

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
10-00-4nonenonenoneC28H34O8498.57-4.8409
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000000-13-4highhighhighC21H28O12472.441-0.17986
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100-86-7nonenonenoneC10H14O150.22-2.4187
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-96-9highnonenoneC7H10N2O138.169-1.7412
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-62-9lownonenoneC7H7N105.14-1.1924
100-79-8nonelownoneC6H12O3132.158-9.8672
100-44-7highhighnoneC7H7Cl126.586-2.365
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-22-1highhighnoneC10H16N2164.2510.40939
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100-69-6nonenonenoneC7H7N105.14-4.4598
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-55-0nonenonenoneC6H7NO109.128-1.9045
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000-82-4lowhighhighC2H6N2O290.08160.41759
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000303-67-2nonenonenoneC6H8N2O124.1432.717
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100-48-1nonenonenoneC6H4N2104.112-6.0498