2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid

C9H17NO2S2 — CID 24906037

IUPAC2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid
SMILESCCN(CC)C(=S)SC(C)(C)C(=O)O
InChIInChI=1S/C9H17NO2S2/c1-5-10(6-2)8(13)14-9(3,4)7(11)12/h5-6H2,1-4H3,(H,11,12)
InChIKeyDLRGQJHYISTIII-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.21
Rot. Bonds4

About 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid

2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid (PubChem CID 24906037) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid
PubChem CID24906037
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Name2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid
SMILESCCN(CC)C(=S)SC(C)(C)C(=O)O
InChIInChI=1S/C9H17NO2S2/c1-5-10(6-2)8(13)14-9(3,4)7(11)12/h5-6H2,1-4H3,(H,11,12)
InChIKeyDLRGQJHYISTIII-UHFFFAOYSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, 2-(((bis(2-methylpropyl)amino)thioxomethyl)thio)-
CID 165352162
3-(Diethylcarbamothioylsulfanyl)propanoic acid
CID 9484277
3-[Butylsulfanylcarbothioyl(ethyl)amino]propanoic acid
CID 19378353
Ethyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
CID 22712725
3-Hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
CID 58012591
2-Methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid
CID 59594991
2-[(Dimethylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 59660071
2-[(Dibutylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 59660072
2-(Diethylcarbamothioylsulfanyl)-2-methylbutanoic acid
CID 59789612
2-(Diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate
CID 91410849
2-(Diethylcarbamoylsulfanyl)-2-methylpropanoic acid
CID 122588476
2-[1-(Diethylamino)ethenylsulfanyl]-2-methylpropanoic acid
CID 139527528

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid (CID 24906037) is 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid is CCN(CC)C(=S)SC(C)(C)C(=O)O.
What is the InChIKey of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid?
The InChIKey is DLRGQJHYISTIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-5-10(6-2)8(13)14-9(3,4)7(11)12/h5-6H2,1-4H3,(H,11,12).
What are the key properties of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid?
2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid has a molecular weight of 235.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 24906037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).