ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane

C15H25BrN2O5S2 — CID 157201999

IUPACethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane
SMILESC.CC(N)=S.CCOC(=O)C(=O)CBr.CCOC(=O)c1csc(C)n1
InChIInChI=1S/C7H9NO2S.C5H7BrO3.C2H5NS.CH4/c1-3-10-7(9)6-4-11-5(2)8-6;1-2-9-5(8)4(7)3-6;1-2(3)4;/h4H,3H2,1-2H3;2-3H2,1H3;1H3,(H2,3,4);1H4
InChIKeyAQXCVWBNOCUKEA-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.07
Rot. Bonds5

About ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane

ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane (PubChem CID 157201999) has the molecular formula C15H25BrN2O5S2 and a molecular weight of 457.41 g/mol. Its IUPAC name is ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane.

Molecular Properties

Compound Nameethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane
PubChem CID157201999
Molecular FormulaC15H25BrN2O5S2
Molecular Weight457.41 g/mol
Exact Mass456.04
IUPAC Nameethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane
SMILESC.CC(N)=S.CCOC(=O)C(=O)CBr.CCOC(=O)c1csc(C)n1
InChIInChI=1S/C7H9NO2S.C5H7BrO3.C2H5NS.CH4/c1-3-10-7(9)6-4-11-5(2)8-6;1-2-9-5(8)4(7)3-6;1-2(3)4;/h4H,3H2,1-2H3;2-3H2,1H3;1H3,(H2,3,4);1H4
InChIKeyAQXCVWBNOCUKEA-UHFFFAOYSA-N
XLogP3.07
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate
CID 157084038
ethyl (2Z)-2-hydroxyimino-2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 12961159
[(E)-pent-2-enyl] 2-methyl-1,3-thiazole-4-carboxylate
CID 86812908
ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate
CID 158338935
ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea
CID 160902760
ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 59799123
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 94211552
ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
CID 51310252
aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium)
CID 162069444

Frequently Asked Questions

What is the IUPAC name of ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane?
The IUPAC name of ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane (CID 157201999) is ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane.
What is the SMILES notation for ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane?
The canonical SMILES for ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane is C.CC(N)=S.CCOC(=O)C(=O)CBr.CCOC(=O)c1csc(C)n1.
What is the InChIKey of ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane?
The InChIKey is AQXCVWBNOCUKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.C5H7BrO3.C2H5NS.CH4/c1-3-10-7(9)6-4-11-5(2)8-6;1-2-9-5(8)4(7)3-6;1-2(3)4;/h4H,3H2,1-2H3;2-3H2,1H3;1H3,(H2,3,4);1H4.
What are the key properties of ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane?
ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane has a molecular weight of 457.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane is sourced from PubChem (CID 157201999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).