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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
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100033-28-1lownonehighC6H9N7179.186-2.3035
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-63-0highhighnoneC6H8N2108.144-4.3224
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100-91-4nonenonehighC17H25NO3291.393.3475
100-13-0nonenonelowC8H7NO2149.149-10.212
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100020-34-6nonenonenoneC13H18S2238.418-0.23079
1000-00-6nonenonehighC10H26OSi2218.487-62.76
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000-30-2nonenonehighC9H16O140.225-7.4662
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-97-0highhighhighC6H12N4140.1891.5849
100-81-2nonenonenoneC8H11N121.182-2.1005
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-22-1highhighnoneC10H16N2164.2510.40939
100-93-6highhighhighC19H18N2O2S338.43-12.848
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100-49-2nonenonenoneC7H14O114.187-9.3679
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-46-9nonenonenoneC7H9N107.155-2.0712
100007-67-8highnonelowC5H7OClF2156.559-12.702
100011-01-6nonenonenoneC9H18O2158.24-2.3462