3-(diethylcarbamothioylsulfanyl)propanoic acid

C8H15NO2S2 — CID 9484277

IUPAC3-(diethylcarbamothioylsulfanyl)propanoic acid
SMILESCCN(CC)C(=S)SCCC(=O)O
InChIInChI=1S/C8H15NO2S2/c1-3-9(4-2)8(12)13-6-5-7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyRPGCIKCIZAEEPV-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.82
Rot. Bonds5

About 3-(diethylcarbamothioylsulfanyl)propanoic acid

3-(diethylcarbamothioylsulfanyl)propanoic acid (PubChem CID 9484277) has the molecular formula C8H15NO2S2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3-(diethylcarbamothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(diethylcarbamothioylsulfanyl)propanoic acid
PubChem CID9484277
Molecular FormulaC8H15NO2S2
Molecular Weight221.35 g/mol
Exact Mass221.05
IUPAC Name3-(diethylcarbamothioylsulfanyl)propanoic acid
SMILESCCN(CC)C(=S)SCCC(=O)O
InChIInChI=1S/C8H15NO2S2/c1-3-9(4-2)8(12)13-6-5-7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyRPGCIKCIZAEEPV-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.82
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 3-(diethylcarbamothioylsulfanyl)propanoic acid?
The IUPAC name of 3-(diethylcarbamothioylsulfanyl)propanoic acid (CID 9484277) is 3-(diethylcarbamothioylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(diethylcarbamothioylsulfanyl)propanoic acid?
The canonical SMILES for 3-(diethylcarbamothioylsulfanyl)propanoic acid is CCN(CC)C(=S)SCCC(=O)O.
What is the InChIKey of 3-(diethylcarbamothioylsulfanyl)propanoic acid?
The InChIKey is RPGCIKCIZAEEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S2/c1-3-9(4-2)8(12)13-6-5-7(10)11/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 3-(diethylcarbamothioylsulfanyl)propanoic acid?
3-(diethylcarbamothioylsulfanyl)propanoic acid has a molecular weight of 221.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylcarbamothioylsulfanyl)propanoic acid is sourced from PubChem (CID 9484277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).