N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide

C22H44N2O2S — CID 559874

IUPACN,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide
SMILESCCCCN(CCCC)C(=O)CCSCCC(=O)N(CCCC)CCCC
InChIInChI=1S/C22H44N2O2S/c1-5-9-15-23(16-10-6-2)21(25)13-19-27-20-14-22(26)24(17-11-7-3)18-12-8-4/h5-20H2,1-4H3
InChIKeyBPRVAKQVDPDWMQ-UHFFFAOYSA-N
MW400.67 g/mol
LogP5.36
Rot. Bonds18

About N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide

N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide (PubChem CID 559874) has the molecular formula C22H44N2O2S and a molecular weight of 400.67 g/mol. Its IUPAC name is N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide.

Molecular Properties

Compound NameN,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide
PubChem CID559874
Molecular FormulaC22H44N2O2S
Molecular Weight400.67 g/mol
Exact Mass400.31
IUPAC NameN,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide
SMILESCCCCN(CCCC)C(=O)CCSCCC(=O)N(CCCC)CCCC
InChIInChI=1S/C22H44N2O2S/c1-5-9-15-23(16-10-6-2)21(25)13-19-27-20-14-22(26)24(17-11-7-3)18-12-8-4/h5-20H2,1-4H3
InChIKeyBPRVAKQVDPDWMQ-UHFFFAOYSA-N
XLogP5.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.67
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide
CID 23451991
3-propylsulfanyl-N,N-di(tetradecyl)propanamide
CID 170052716
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethylsulfanyl]-N,N-di(tetradecyl)propanamide
CID 172945128
N-butyl-N-octyldecanamide
CID 18913402
N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367
N,N-di(nonyl)octanamide
CID 533141
N-butyl-N-ethylpentanamide
CID 4629847
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-di(undecyl)pentanamide
CID 532896
N,N-dioctyltetradecanamide
CID 169083302
5-(dibutylamino)-5-oxopentanoate
CID 3678937

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide?
The IUPAC name of N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide (CID 559874) is N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide.
What is the SMILES notation for N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide?
The canonical SMILES for N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide is CCCCN(CCCC)C(=O)CCSCCC(=O)N(CCCC)CCCC.
What is the InChIKey of N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide?
The InChIKey is BPRVAKQVDPDWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O2S/c1-5-9-15-23(16-10-6-2)21(25)13-19-27-20-14-22(26)24(17-11-7-3)18-12-8-4/h5-20H2,1-4H3.
What are the key properties of N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide?
N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide has a molecular weight of 400.67 g/mol, XLogP of 5.36, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide is sourced from PubChem (CID 559874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).