N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid

C20H26N2O5S — CID 3084445

IUPACN,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid
SMILESCCN(CC)CCN=S(=O)(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H24N2OS.C2H2O4/c1-3-20(4-2)16-15-19-22(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18;3-1(4)2(5)6/h5-14H,3-4,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKWGUGSWNEGFJGP-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.07
Rot. Bonds7

About N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid

N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid (PubChem CID 3084445) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid.

Molecular Properties

Compound NameN,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid
PubChem CID3084445
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC NameN,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid
SMILESCCN(CC)CCN=S(=O)(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H24N2OS.C2H2O4/c1-3-20(4-2)16-15-19-22(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18;3-1(4)2(5)6/h5-14H,3-4,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKWGUGSWNEGFJGP-UHFFFAOYSA-N
XLogP3.07
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid?
The IUPAC name of N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid (CID 3084445) is N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid.
What is the SMILES notation for N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid?
The canonical SMILES for N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid is CCN(CC)CCN=S(=O)(c1ccccc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid?
The InChIKey is KWGUGSWNEGFJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS.C2H2O4/c1-3-20(4-2)16-15-19-22(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18;3-1(4)2(5)6/h5-14H,3-4,15-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid?
N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid has a molecular weight of 406.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[oxo(diphenyl)-lambda6-sulfanylidene]amino]ethanamine;oxalic acid is sourced from PubChem (CID 3084445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).