2-(dibutylcarbamothioylsulfanyl)acetic acid

C11H21NO2S2 — CID 2802079

IUPAC2-(dibutylcarbamothioylsulfanyl)acetic acid
SMILESCCCCN(CCCC)C(=S)SCC(=O)O
InChIInChI=1S/C11H21NO2S2/c1-3-5-7-12(8-6-4-2)11(15)16-9-10(13)14/h3-9H2,1-2H3,(H,13,14)
InChIKeyYESBSJHHMCWMNO-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.99
Rot. Bonds8

About 2-(dibutylcarbamothioylsulfanyl)acetic acid

2-(dibutylcarbamothioylsulfanyl)acetic acid (PubChem CID 2802079) has the molecular formula C11H21NO2S2 and a molecular weight of 263.43 g/mol. Its IUPAC name is 2-(dibutylcarbamothioylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(dibutylcarbamothioylsulfanyl)acetic acid
PubChem CID2802079
Molecular FormulaC11H21NO2S2
Molecular Weight263.43 g/mol
Exact Mass263.10
IUPAC Name2-(dibutylcarbamothioylsulfanyl)acetic acid
SMILESCCCCN(CCCC)C(=S)SCC(=O)O
InChIInChI=1S/C11H21NO2S2/c1-3-5-7-12(8-6-4-2)11(15)16-9-10(13)14/h3-9H2,1-2H3,(H,13,14)
InChIKeyYESBSJHHMCWMNO-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.99
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

2-(Pyrrolidine-1-carbothioylsulfanyl)acetic acid
CID 257499
(((Diethylamino)thioxomethyl)thio)acetic acid
CID 73376
Methyl 3-(((dibutylamino)thioxomethyl)thio)propanoate
CID 18179386
2-(Pyrrolidine-1-carbothioylsulfanyl)-propionic acid
CID 2838754
(Piperidine-1-carbothioylsulfanyl)-acetic acid
CID 765738
Methyl 2-(diethylcarbamothioylsulfanyl)propanoate
CID 303045
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
2-[(Diethylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 24906037
4-(Dibutylcarbamothioylsulfanyl)butanoic acid
CID 58858712
2-[(Dibutylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 59660072

Frequently Asked Questions

What is the IUPAC name of 2-(dibutylcarbamothioylsulfanyl)acetic acid?
The IUPAC name of 2-(dibutylcarbamothioylsulfanyl)acetic acid (CID 2802079) is 2-(dibutylcarbamothioylsulfanyl)acetic acid.
What is the SMILES notation for 2-(dibutylcarbamothioylsulfanyl)acetic acid?
The canonical SMILES for 2-(dibutylcarbamothioylsulfanyl)acetic acid is CCCCN(CCCC)C(=S)SCC(=O)O.
What is the InChIKey of 2-(dibutylcarbamothioylsulfanyl)acetic acid?
The InChIKey is YESBSJHHMCWMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S2/c1-3-5-7-12(8-6-4-2)11(15)16-9-10(13)14/h3-9H2,1-2H3,(H,13,14).
What are the key properties of 2-(dibutylcarbamothioylsulfanyl)acetic acid?
2-(dibutylcarbamothioylsulfanyl)acetic acid has a molecular weight of 263.43 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylcarbamothioylsulfanyl)acetic acid is sourced from PubChem (CID 2802079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).