ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate

C13H17NO2S — CID 10777151

IUPACethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate
SMILESCCOC(=O)CC(=S)N(C)c1ccc(C)cc1
InChIInChI=1S/C13H17NO2S/c1-4-16-13(15)9-12(17)14(3)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeyHSEXEIJUFGVFTC-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.71
Rot. Bonds4

About ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate

ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate (PubChem CID 10777151) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate.

Molecular Properties

Compound Nameethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate
PubChem CID10777151
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Nameethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate
SMILESCCOC(=O)CC(=S)N(C)c1ccc(C)cc1
InChIInChI=1S/C13H17NO2S/c1-4-16-13(15)9-12(17)14(3)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeyHSEXEIJUFGVFTC-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate
CID 135071381
ethyl 3-(N-methyl-4-methylsulfanylanilino)-3-oxopropanoate
CID 115138514
2-amino-N-methyl-N-(4-methylphenyl)acetamide
CID 22617441
methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate
CID 115187857
ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate
CID 115138487
ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate
CID 115138496
ethyl 3-(N-cyclopropyl-4-methoxyanilino)-3-sulfanylidenepropanoate
CID 10589826
ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate
CID 10891292
ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate
CID 63898313
ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate
CID 176980542
ethyl N-carbamoyl-N-(4-methylphenyl)carbamate
CID 3044299
ethyl 2-(N-acetamido-4-methylanilino)-2-oxoacetate
CID 3142791

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate?
The IUPAC name of ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate (CID 10777151) is ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate.
What is the SMILES notation for ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate?
The canonical SMILES for ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate is CCOC(=O)CC(=S)N(C)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate?
The InChIKey is HSEXEIJUFGVFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-4-16-13(15)9-12(17)14(3)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate?
ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate has a molecular weight of 251.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate is sourced from PubChem (CID 10777151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).