4-(dibutylcarbamothioylsulfanyl)butanoic acid

C13H25NO2S2 — CID 58858712

IUPAC4-(dibutylcarbamothioylsulfanyl)butanoic acid
SMILESCCCCN(CCCC)C(=S)SCCCC(=O)O
InChIInChI=1S/C13H25NO2S2/c1-3-5-9-14(10-6-4-2)13(17)18-11-7-8-12(15)16/h3-11H2,1-2H3,(H,15,16)
InChIKeyDRVAPOPHBRTLGZ-UHFFFAOYSA-N
MW291.48 g/mol
LogP3.77
Rot. Bonds10

About 4-(dibutylcarbamothioylsulfanyl)butanoic acid

4-(dibutylcarbamothioylsulfanyl)butanoic acid (PubChem CID 58858712) has the molecular formula C13H25NO2S2 and a molecular weight of 291.48 g/mol. Its IUPAC name is 4-(dibutylcarbamothioylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(dibutylcarbamothioylsulfanyl)butanoic acid
PubChem CID58858712
Molecular FormulaC13H25NO2S2
Molecular Weight291.48 g/mol
Exact Mass291.13
IUPAC Name4-(dibutylcarbamothioylsulfanyl)butanoic acid
SMILESCCCCN(CCCC)C(=S)SCCCC(=O)O
InChIInChI=1S/C13H25NO2S2/c1-3-5-9-14(10-6-4-2)13(17)18-11-7-8-12(15)16/h3-11H2,1-2H3,(H,15,16)
InChIKeyDRVAPOPHBRTLGZ-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(((dibutylamino)thioxomethyl)thio)propanoate
CID 18179386
2-(Pyrrolidine-1-carbothioylsulfanyl)-propionic acid
CID 2838754
3-(Pyrrolidine-1-carbothioylsulfanyl)-propionic acid
CID 745477
3-(Diethylcarbamothioylsulfanyl)propanoic acid
CID 9484277
2-Methyl-3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
CID 11085688
4-(Dimethylcarbamothioylsulfanyl)butanoic acid
CID 15448415
3-[Butylsulfanylcarbothioyl(ethyl)amino]propanoic acid
CID 19378353
2-(Dimethylcarbamothioylsulfanyl)butanoic acid
CID 57375658
2-[(Dibutylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 59660072
2-(Diethylcarbamothioylsulfanyl)-2-methylbutanoic acid
CID 59789612
4-(4-Methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
CID 87645397
3-[3-(Dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid
CID 87964360

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylcarbamothioylsulfanyl)butanoic acid?
The IUPAC name of 4-(dibutylcarbamothioylsulfanyl)butanoic acid (CID 58858712) is 4-(dibutylcarbamothioylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(dibutylcarbamothioylsulfanyl)butanoic acid?
The canonical SMILES for 4-(dibutylcarbamothioylsulfanyl)butanoic acid is CCCCN(CCCC)C(=S)SCCCC(=O)O.
What is the InChIKey of 4-(dibutylcarbamothioylsulfanyl)butanoic acid?
The InChIKey is DRVAPOPHBRTLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S2/c1-3-5-9-14(10-6-4-2)13(17)18-11-7-8-12(15)16/h3-11H2,1-2H3,(H,15,16).
What are the key properties of 4-(dibutylcarbamothioylsulfanyl)butanoic acid?
4-(dibutylcarbamothioylsulfanyl)butanoic acid has a molecular weight of 291.48 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylcarbamothioylsulfanyl)butanoic acid is sourced from PubChem (CID 58858712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).