3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide

C9H18N2O2S — CID 60734352

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCSCC(N)=O
InChIInChI=1S/C9H18N2O2S/c1-3-11(4-2)9(13)5-6-14-7-8(10)12/h3-7H2,1-2H3,(H2,10,12)
InChIKeyAAPSGWXCUQRZHS-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.46
Rot. Bonds7

About 3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide

3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide (PubChem CID 60734352) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide
PubChem CID60734352
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCSCC(N)=O
InChIInChI=1S/C9H18N2O2S/c1-3-11(4-2)9(13)5-6-14-7-8(10)12/h3-7H2,1-2H3,(H2,10,12)
InChIKeyAAPSGWXCUQRZHS-UHFFFAOYSA-N
XLogP0.46
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide (CID 60734352) is 3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide is CCN(CC)C(=O)CCSCC(N)=O.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide?
The InChIKey is AAPSGWXCUQRZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-3-11(4-2)9(13)5-6-14-7-8(10)12/h3-7H2,1-2H3,(H2,10,12).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide has a molecular weight of 218.32 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide is sourced from PubChem (CID 60734352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).