methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate

C10H13NOS2 — CID 54414580

IUPACmethyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate
SMILESCC/N=C(/CC(=O)c1cccs1)SC
InChIInChI=1S/C10H13NOS2/c1-3-11-10(13-2)7-8(12)9-5-4-6-14-9/h4-6H,3,7H2,1-2H3/b11-10-
InChIKeyVWMOMYLYNQAANC-KHPPLWFESA-N
MW227.35 g/mol
LogP3.10
Rot. Bonds4

About methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate

methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate (PubChem CID 54414580) has the molecular formula C10H13NOS2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate.

Molecular Properties

Compound Namemethyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate
PubChem CID54414580
Molecular FormulaC10H13NOS2
Molecular Weight227.35 g/mol
Exact Mass227.04
IUPAC Namemethyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate
SMILESCC/N=C(/CC(=O)c1cccs1)SC
InChIInChI=1S/C10H13NOS2/c1-3-11-10(13-2)7-8(12)9-5-4-6-14-9/h4-6H,3,7H2,1-2H3/b11-10-
InChIKeyVWMOMYLYNQAANC-KHPPLWFESA-N
XLogP3.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.10
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 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate
CID 54497177
1-thiophen-2-ylpropan-1-one
CID 26179
N,N-diethyl-3-oxo-3-thiophen-2-ylpropanamide
CID 22925217
2,4-dioxo-4-thiophen-2-ylbutanoic acid
CID 2771674
2-ethylsulfinyl-1-thiophen-2-ylethanone
CID 64639868
2-ethoxy-1-thiophen-2-ylethanone
CID 43799570
N-ethylthiophene-2-carboximidoyl isocyanide
CID 20728939
amino 3-oxo-3-thiophen-2-ylpropanoate
CID 68635142
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
dimethyl-(2-oxo-2-thiophen-2-ylethyl)sulfanium
CID 5200476
2-[ethyl-(2-oxo-2-thiophen-2-ylethyl)amino]-N-methylacetamide
CID 62052835
N-(4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 954394

Frequently Asked Questions

What is the IUPAC name of methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate?
The IUPAC name of methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate (CID 54414580) is methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate.
What is the SMILES notation for methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate?
The canonical SMILES for methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate is CC/N=C(/CC(=O)c1cccs1)SC.
What is the InChIKey of methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate?
The InChIKey is VWMOMYLYNQAANC-KHPPLWFESA-N. The full InChI is InChI=1S/C10H13NOS2/c1-3-11-10(13-2)7-8(12)9-5-4-6-14-9/h4-6H,3,7H2,1-2H3/b11-10-.
What are the key properties of methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate?
methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate has a molecular weight of 227.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethyl-3-oxo-3-thiophen-2-ylpropanimidothioate is sourced from PubChem (CID 54414580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).