methyl 3-(dibutylcarbamothioylsulfanyl)propanoate

C13H25NO2S2 — CID 18179386

IUPACmethyl 3-(dibutylcarbamothioylsulfanyl)propanoate
SMILESCCCCN(CCCC)C(=S)SCCC(=O)OC
InChIInChI=1S/C13H25NO2S2/c1-4-6-9-14(10-7-5-2)13(17)18-11-8-12(15)16-3/h4-11H2,1-3H3
InChIKeyHOZLJOUMYIBQLE-UHFFFAOYSA-N
MW291.48 g/mol
LogP3.47
Rot. Bonds9

About methyl 3-(dibutylcarbamothioylsulfanyl)propanoate

methyl 3-(dibutylcarbamothioylsulfanyl)propanoate (PubChem CID 18179386) has the molecular formula C13H25NO2S2 and a molecular weight of 291.48 g/mol. Its IUPAC name is methyl 3-(dibutylcarbamothioylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(dibutylcarbamothioylsulfanyl)propanoate
PubChem CID18179386
Molecular FormulaC13H25NO2S2
Molecular Weight291.48 g/mol
Exact Mass291.13
IUPAC Namemethyl 3-(dibutylcarbamothioylsulfanyl)propanoate
SMILESCCCCN(CCCC)C(=S)SCCC(=O)OC
InChIInChI=1S/C13H25NO2S2/c1-4-6-9-14(10-7-5-2)13(17)18-11-8-12(15)16-3/h4-11H2,1-3H3
InChIKeyHOZLJOUMYIBQLE-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 53.47
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-(dibutylcarbamothioylsulfanyl)propanoate?
The IUPAC name of methyl 3-(dibutylcarbamothioylsulfanyl)propanoate (CID 18179386) is methyl 3-(dibutylcarbamothioylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(dibutylcarbamothioylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(dibutylcarbamothioylsulfanyl)propanoate is CCCCN(CCCC)C(=S)SCCC(=O)OC.
What is the InChIKey of methyl 3-(dibutylcarbamothioylsulfanyl)propanoate?
The InChIKey is HOZLJOUMYIBQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S2/c1-4-6-9-14(10-7-5-2)13(17)18-11-8-12(15)16-3/h4-11H2,1-3H3.
What are the key properties of methyl 3-(dibutylcarbamothioylsulfanyl)propanoate?
methyl 3-(dibutylcarbamothioylsulfanyl)propanoate has a molecular weight of 291.48 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dibutylcarbamothioylsulfanyl)propanoate is sourced from PubChem (CID 18179386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).