3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline

C23H36N2S — CID 145022587

IUPAC3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline
SMILESCCN(CC)c1cccc(S(C)(CC)c2cccc(N(CC)CC)c2)c1
InChIInChI=1S/C23H36N2S/c1-7-24(8-2)20-14-12-16-22(18-20)26(6,11-5)23-17-13-15-21(19-23)25(9-3)10-4/h12-19H,7-11H2,1-6H3
InChIKeyVAFAANJDCMJZCZ-UHFFFAOYSA-N
MW372.62 g/mol
LogP6.25
Rot. Bonds9

About 3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline

3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline (PubChem CID 145022587) has the molecular formula C23H36N2S and a molecular weight of 372.62 g/mol. Its IUPAC name is 3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline.

Molecular Properties

Compound Name3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline
PubChem CID145022587
Molecular FormulaC23H36N2S
Molecular Weight372.62 g/mol
Exact Mass372.26
IUPAC Name3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline
SMILESCCN(CC)c1cccc(S(C)(CC)c2cccc(N(CC)CC)c2)c1
InChIInChI=1S/C23H36N2S/c1-7-24(8-2)20-14-12-16-22(18-20)26(6,11-5)23-17-13-15-21(19-23)25(9-3)10-4/h12-19H,7-11H2,1-6H3
InChIKeyVAFAANJDCMJZCZ-UHFFFAOYSA-N
XLogP6.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline?
The IUPAC name of 3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline (CID 145022587) is 3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline.
What is the SMILES notation for 3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline?
The canonical SMILES for 3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline is CCN(CC)c1cccc(S(C)(CC)c2cccc(N(CC)CC)c2)c1.
What is the InChIKey of 3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline?
The InChIKey is VAFAANJDCMJZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2S/c1-7-24(8-2)20-14-12-16-22(18-20)26(6,11-5)23-17-13-15-21(19-23)25(9-3)10-4/h12-19H,7-11H2,1-6H3.
What are the key properties of 3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline?
3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline has a molecular weight of 372.62 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline is sourced from PubChem (CID 145022587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).