methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate

C10H12BrNOS2 — CID 54497177

IUPACmethyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate
SMILESCC/N=C(/CC(=O)c1cc(Br)cs1)SC
InChIInChI=1S/C10H12BrNOS2/c1-3-12-10(14-2)5-8(13)9-4-7(11)6-15-9/h4,6H,3,5H2,1-2H3/b12-10-
InChIKeyXZXMLAZJCAXRMJ-BENRWUELSA-N
MW306.25 g/mol
LogP3.86
Rot. Bonds4

About methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate

methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate (PubChem CID 54497177) has the molecular formula C10H12BrNOS2 and a molecular weight of 306.25 g/mol. Its IUPAC name is methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate.

Molecular Properties

Compound Namemethyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate
PubChem CID54497177
Molecular FormulaC10H12BrNOS2
Molecular Weight306.25 g/mol
Exact Mass304.95
IUPAC Namemethyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate
SMILESCC/N=C(/CC(=O)c1cc(Br)cs1)SC
InChIInChI=1S/C10H12BrNOS2/c1-3-12-10(14-2)5-8(13)9-4-7(11)6-15-9/h4,6H,3,5H2,1-2H3/b12-10-
InChIKeyXZXMLAZJCAXRMJ-BENRWUELSA-N
XLogP3.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate
CID 54414580
1-(4-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291002
tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836436
1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one
CID 82480445
2-[[2-(4-bromothiophen-2-yl)-2-oxoethyl]amino]propanoic acid
CID 82489807
4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 116918430
argon;methyl 4-bromothiophene-2-carboxylate
CID 146371918
1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one
CID 15818846
1-(4-bromothiophen-2-yl)-2-(thiadiazol-4-yl)ethanone
CID 130550296
2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide
CID 126798906
4-bromo-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]thiophene-2-carboxamide
CID 99695648
4-bromo-N-[(Z)-dimethylaminomethylideneamino]thiophene-2-carboxamide
CID 172964290

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate?
The IUPAC name of methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate (CID 54497177) is methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate.
What is the SMILES notation for methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate?
The canonical SMILES for methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate is CC/N=C(/CC(=O)c1cc(Br)cs1)SC.
What is the InChIKey of methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate?
The InChIKey is XZXMLAZJCAXRMJ-BENRWUELSA-N. The full InChI is InChI=1S/C10H12BrNOS2/c1-3-12-10(14-2)5-8(13)9-4-7(11)6-15-9/h4,6H,3,5H2,1-2H3/b12-10-.
What are the key properties of methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate?
methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate has a molecular weight of 306.25 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate is sourced from PubChem (CID 54497177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).