methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate

C10H19NO2S2 — CID 138737545

IUPACmethyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
SMILESCCN(CC)C(=S)SCC(C)C(=O)OC
InChIInChI=1S/C10H19NO2S2/c1-5-11(6-2)10(14)15-7-8(3)9(12)13-4/h8H,5-7H2,1-4H3
InChIKeyMLGAWJRIIMWXAC-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.16
Rot. Bonds5

About methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate

methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate (PubChem CID 138737545) has the molecular formula C10H19NO2S2 and a molecular weight of 249.40 g/mol. Its IUPAC name is methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
PubChem CID138737545
Molecular FormulaC10H19NO2S2
Molecular Weight249.40 g/mol
Exact Mass249.09
IUPAC Namemethyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
SMILESCCN(CC)C(=S)SCC(C)C(=O)OC
InChIInChI=1S/C10H19NO2S2/c1-5-11(6-2)10(14)15-7-8(3)9(12)13-4/h8H,5-7H2,1-4H3
InChIKeyMLGAWJRIIMWXAC-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate (CID 138737545) is methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate is CCN(CC)C(=S)SCC(C)C(=O)OC.
What is the InChIKey of methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The InChIKey is MLGAWJRIIMWXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S2/c1-5-11(6-2)10(14)15-7-8(3)9(12)13-4/h8H,5-7H2,1-4H3.
What are the key properties of methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate has a molecular weight of 249.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 138737545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).