ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate

C11H21NO2S2 — CID 22712725

IUPACethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SC(=S)N(CC)CC
InChIInChI=1S/C11H21NO2S2/c1-6-12(7-2)10(15)16-11(4,5)9(13)14-8-3/h6-8H2,1-5H3
InChIKeyZXHRSLUCCJQBLQ-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.69
Rot. Bonds5

About ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate

ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate (PubChem CID 22712725) has the molecular formula C11H21NO2S2 and a molecular weight of 263.43 g/mol. Its IUPAC name is ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
PubChem CID22712725
Molecular FormulaC11H21NO2S2
Molecular Weight263.43 g/mol
Exact Mass263.10
IUPAC Nameethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SC(=S)N(CC)CC
InChIInChI=1S/C11H21NO2S2/c1-6-12(7-2)10(15)16-11(4,5)9(13)14-8-3/h6-8H2,1-5H3
InChIKeyZXHRSLUCCJQBLQ-UHFFFAOYSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(diethylcarbamothioylsulfanyl)propanoate
CID 303045
Ethyl 2-(((diethylamino)thioxomethyl)thio)acetate
CID 4711702
Methyl 3-(diethylcarbamothioylsulfanyl)propanoate
CID 11535994
Propyl 3-(diethylcarbamothioylsulfanyl)propanoate
CID 12260280
Butyl 3-(diethylcarbamothioylsulfanyl)propanoate
CID 12260281
Ethyl 3-[(diethylcarbamothioyl)sulfanyl]propanoate
CID 13685681
2-[(Diethylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 24906037
2-Hydroxyethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
CID 58012586
3-Hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
CID 58012591
Ethyl 2-(diethylcarbamothioylsulfanyl)propanoate
CID 58159342
Methyl 2-(dibutylcarbamothioylsulfanyl)propanoate
CID 87705855
2-(Diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate
CID 118000269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate (CID 22712725) is ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate is CCOC(=O)C(C)(C)SC(=S)N(CC)CC.
What is the InChIKey of ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The InChIKey is ZXHRSLUCCJQBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S2/c1-6-12(7-2)10(15)16-11(4,5)9(13)14-8-3/h6-8H2,1-5H3.
What are the key properties of ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate has a molecular weight of 263.43 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 22712725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).