Standard Compound Records

Database Entry: cq_19625

2D-Structure

3D-Structure

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Basic Information

Name:Thioacetamide
Synonyms:Thioacetamide;Acetamide, thio-;Acetic acid, thiono-, amide;Acetimidic acid, thio-;Acetothioamide;Ethanethioamide;TAA;Thiacetamide;thioacetamide;ethanethioamide
Molecular Weight:75.1328
Formula:C2H5NS
CAS:62-55-5
Isomeric SMILES:[H]N([H])C(=S)C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)
Experimental Water Solubility:1.63E+005 mg/L [MERCK INDEX (1983)]
Predicted Water Solubility:16.44 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.26 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.30 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:17390904
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c1148|
BMRB ID:|thioacetamide|

NMR related

MMCD Experimental_NMR: expnmr_00791 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1S63844N_AN_AN_AN_A
2N748,1,233N_AN_AN_AN_A
3C1968,3,4,51138.8N_AN_AN_A
4C4856,7,922201.5N_AN_AN_A
5H329N_AN_A0.86N_AN_AN_A
6H429N_AN_A0.86N_AN_AN_A
7H529N_AN_A0.86N_AN_AN_A
8H117N_AN_A2.0N_AN_AN_A
9H217N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:75.0142698557
C13N14 Mass data:77.0209795313
C12N15 Mass data:76.0113047489
C13N15 Mass data:78.0180144245

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:um-bbd
Similar Structure:
Comments: