2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid

C13H25NO2S2 — CID 59660072

IUPAC2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid
SMILESCCCCN(CCCC)C(=S)SC(C)(C)C(=O)O
InChIInChI=1S/C13H25NO2S2/c1-5-7-9-14(10-8-6-2)12(17)18-13(3,4)11(15)16/h5-10H2,1-4H3,(H,15,16)
InChIKeyZPOPAYVVFYQOIE-UHFFFAOYSA-N
MW291.48 g/mol
LogP3.77
Rot. Bonds8

About 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid

2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid (PubChem CID 59660072) has the molecular formula C13H25NO2S2 and a molecular weight of 291.48 g/mol. Its IUPAC name is 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid
PubChem CID59660072
Molecular FormulaC13H25NO2S2
Molecular Weight291.48 g/mol
Exact Mass291.13
IUPAC Name2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid
SMILESCCCCN(CCCC)C(=S)SC(C)(C)C(=O)O
InChIInChI=1S/C13H25NO2S2/c1-5-7-9-14(10-8-6-2)12(17)18-13(3,4)11(15)16/h5-10H2,1-4H3,(H,15,16)
InChIKeyZPOPAYVVFYQOIE-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid (CID 59660072) is 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid is CCCCN(CCCC)C(=S)SC(C)(C)C(=O)O.
What is the InChIKey of 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid?
The InChIKey is ZPOPAYVVFYQOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S2/c1-5-7-9-14(10-8-6-2)12(17)18-13(3,4)11(15)16/h5-10H2,1-4H3,(H,15,16).
What are the key properties of 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid?
2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid has a molecular weight of 291.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 59660072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).