3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid

C10H19NO2S2 — CID 19378353

IUPAC3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid
SMILESCCCCSC(=S)N(CC)CCC(=O)O
InChIInChI=1S/C10H19NO2S2/c1-3-5-8-15-10(14)11(4-2)7-6-9(12)13/h3-8H2,1-2H3,(H,12,13)
InChIKeyLUIKXZLHTAVUGO-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.60
Rot. Bonds7

About 3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid

3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid (PubChem CID 19378353) has the molecular formula C10H19NO2S2 and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid
PubChem CID19378353
Molecular FormulaC10H19NO2S2
Molecular Weight249.40 g/mol
Exact Mass249.09
IUPAC Name3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid
SMILESCCCCSC(=S)N(CC)CCC(=O)O
InChIInChI=1S/C10H19NO2S2/c1-3-5-8-15-10(14)11(4-2)7-6-9(12)13/h3-8H2,1-2H3,(H,12,13)
InChIKeyLUIKXZLHTAVUGO-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of 3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid?
The IUPAC name of 3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid (CID 19378353) is 3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid.
What is the SMILES notation for 3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid?
The canonical SMILES for 3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid is CCCCSC(=S)N(CC)CCC(=O)O.
What is the InChIKey of 3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid?
The InChIKey is LUIKXZLHTAVUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S2/c1-3-5-8-15-10(14)11(4-2)7-6-9(12)13/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid?
3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid has a molecular weight of 249.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butylsulfanylcarbothioyl(ethyl)amino]propanoic acid is sourced from PubChem (CID 19378353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).